Pub Date : 2025-05-01DOI: 10.1107/S2414314625004158
Marcel Sonneck , Anke Spannenberg , Sebastian Wohlrab , Tim Peppel
The title compound consists of a para-substituted bromophenyl core and an unsaturated carbonyl side chain.
The title compound, C10H9BrO, consists of a para-substituted bromophenyl core and an unsaturated carbonyl side chain. The angle between the plane through the carbon atoms of the aryl ring and the plane through the carbon atoms of the unsaturated side chain is 29.12 (16)°. The cohesion in the crystal is ensured by π–π stacking and C—H⋯O interactions.
{"title":"(E)-1-(4-Bromophenyl)but-2-en-1-one","authors":"Marcel Sonneck , Anke Spannenberg , Sebastian Wohlrab , Tim Peppel","doi":"10.1107/S2414314625004158","DOIUrl":"10.1107/S2414314625004158","url":null,"abstract":"<div><div>The title compound consists of a <em>para</em>-substituted bromophenyl core and an unsaturated carbonyl side chain.</div></div><div><div>The title compound, C<sub>10</sub>H<sub>9</sub>BrO, consists of a <em>para</em>-substituted bromophenyl core and an unsaturated carbonyl side chain. The angle between the plane through the carbon atoms of the aryl ring and the plane through the carbon atoms of the unsaturated side chain is 29.12 (16)°. The cohesion in the crystal is ensured by π–π stacking and C—H⋯O interactions.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (163KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251773","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The structure of the title salt comprising two monoprotonated polyamine ligands and one tetrachlorozincate(II) anion was analyzed and compared with those of structurally related compounds bearing different macrocyclic frameworks and pendant arms. The protonated nitrogen atoms engaged in intramolecular hydrogen bonding with other nitrogen atoms within the macrocyclic ring.
A crystalline salt comprising two monoprotonated polyamine ligands and one tetrachlorozincate(II) anion was prepared, (C24H32N3)2[ZnCl4], and its crystal structure was analyzed and compared with those of structurally related compounds bearing different macrocyclic frameworks and pendant arms. The protonated nitrogen atoms engaged in intramolecular hydrogen bonding with other nitrogen atoms within the macrocyclic ring. In the crystal, the pendant anthracene groups participated in intermolecular π–π and C—H⋯π interactions, contributing to crystal cohesion.
{"title":"Bis[5-(anthracen-9-ylmethyl)-1,5,9-triazacyclododecan-1-ium] tetrachloridozincate","authors":"Yoshimi Ichimaru , Koichi Kato , Wanchun Jin , Masaaki Kurihara , Hiromasa Kurosaki","doi":"10.1107/S2414314625003566","DOIUrl":"10.1107/S2414314625003566","url":null,"abstract":"<div><div>The structure of the title salt comprising two monoprotonated polyamine ligands and one tetrachlorozincate(II) anion was analyzed and compared with those of structurally related compounds bearing different macrocyclic frameworks and pendant arms. The protonated nitrogen atoms engaged in intramolecular hydrogen bonding with other nitrogen atoms within the macrocyclic ring.</div></div><div><div>A crystalline salt comprising two monoprotonated polyamine ligands and one tetrachlorozincate(II) anion was prepared, (C<sub>24</sub>H<sub>32</sub>N<sub>3</sub>)<sub>2</sub>[ZnCl<sub>4</sub>], and its crystal structure was analyzed and compared with those of structurally related compounds bearing different macrocyclic frameworks and pendant arms. The protonated nitrogen atoms engaged in intramolecular hydrogen bonding with other nitrogen atoms within the macrocyclic ring. In the crystal, the pendant anthracene groups participated in intermolecular π–π and C—H⋯π interactions, contributing to crystal cohesion.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (265KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251684","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-05-01DOI: 10.1107/S241431462500464X
Christian S. Parry , Bernard Kwabi-Addo , Timothy R. Ramadhar , Raymond J. Butcher
The structure of the cadmium-bound model ligand, 3,3-dimethyl-1-[(E)-[phenyl(pyridine-2-yl)methylidene]amino]thiourea (Bp44mT), which is used across medicinal chemistry and in metal-based nanoparticles research has been determined and analyzed. This complex is used to gain insight to the specificity and selectivity of the ligand and to model how 3,3-dimethyl-1-[(E)-[phenyl(pyridine-2-yl)methylidene]amino]thiourea might be used in chelation to counter metal poisoning and for environmental remediation.
The structure of the title compound, [CdCl2(C15H16N4S)], at 100 K has monoclinic (P21/c) symmetry. The compound has a layer structure and is a 1:1 complex of the organic ligand and cadmium chloride. The ligand, 3,3-dimethyl-1-[(E)-[phenyl(pyridine-2-yl)methylidene]amino]thiourea (L, Bp44mT), is of interest with respect to anticancer activity, antiviral properties and potential use in conditions of iron overload, from hemochromatosis or from multiple transfusions in hematological disorders such as sickle cell disease or beta thalassemia. This study is aimed at uncovering the basis of selectivity of the ligand as a chelator and for lead optimization. We also examine the ligand’s potential use in treating heavy metal poisoning from cadmium, arsenic, lead or mercury, and for environmental remediation. The crystal structure exhibits no intermolecular or intramolecular hydrogen bonding with the supramolecular features being driven by hydrophobic, π–π and long-range dispersion forces.
{"title":"Dichlorido{(E)-N,N-dimethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamide}cadmium(II)","authors":"Christian S. Parry , Bernard Kwabi-Addo , Timothy R. Ramadhar , Raymond J. Butcher","doi":"10.1107/S241431462500464X","DOIUrl":"10.1107/S241431462500464X","url":null,"abstract":"<div><div>The structure of the cadmium-bound model ligand, 3,3-dimethyl-1-[(<em>E</em>)-[phenyl(pyridine-2-yl)methylidene]amino]thiourea (Bp44mT), which is used across medicinal chemistry and in metal-based nanoparticles research has been determined and analyzed. This complex is used to gain insight to the specificity and selectivity of the ligand and to model how 3,3-dimethyl-1-[(<em>E</em>)-[phenyl(pyridine-2-yl)methylidene]amino]thiourea might be used in chelation to counter metal poisoning and for environmental remediation.</div></div><div><div>The structure of the title compound, [CdCl<sub>2</sub>(C<sub>15</sub>H<sub>16</sub>N<sub>4</sub>S)], at 100 K has monoclinic (<em>P</em>2<sub>1</sub>/<em>c</em>) symmetry. The compound has a layer structure and is a 1:1 complex of the organic ligand and cadmium chloride. The ligand, 3,3-dimethyl-1-[(<em>E</em>)-[phenyl(pyridine-2-yl)methylidene]amino]thiourea (<em>L</em>, Bp44mT), is of interest with respect to anticancer activity, antiviral properties and potential use in conditions of iron overload, from hemochromatosis or from multiple transfusions in hematological disorders such as sickle cell disease or beta thalassemia. This study is aimed at uncovering the basis of selectivity of the ligand as a chelator and for lead optimization. We also examine the ligand’s potential use in treating heavy metal poisoning from cadmium, arsenic, lead or mercury, and for environmental remediation. The crystal structure exhibits no intermolecular or intramolecular hydrogen bonding with the supramolecular features being driven by hydrophobic, π–π and long-range dispersion forces.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (252KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251685","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-05-01DOI: 10.1107/S2414314625004754
Benjamin Dassonneville , Heiner Detert , Dieter Schollmeyer
The title indolothiopyrane imine, C25H20N2O2S2, which was prepared by a [2 + 2 + 2] cycloaddition reaction, crystallizes with two molecules in the asymmetric unit. Both adopt the shape of a staircase with two steps, consolidated by intramolecular C—H⋯O interactions.
The title indolothiopyrane imine, C25H20N2O2S2, which was prepared by a [2 + 2 + 2] cycloaddition reaction, crystallizes with two molecules in the asymmetric unit. Both adopt the shape of a staircase with two steps, consolidated by intramolecular C—H⋯O interactions.
{"title":"(3Z)-4-Methyl-9-(4-methylbenzenesulfonyl)-N-phenyl-3H,9H-thiopyrano[3,4-b]indol-3-imine","authors":"Benjamin Dassonneville , Heiner Detert , Dieter Schollmeyer","doi":"10.1107/S2414314625004754","DOIUrl":"10.1107/S2414314625004754","url":null,"abstract":"<div><div>The title indolothiopyrane imine, C<sub>25</sub>H<sub>20</sub>N<sub>2</sub>O<sub>2</sub>S<sub>2</sub>, which was prepared by a [2 + 2 + 2] cycloaddition reaction, crystallizes with two molecules in the asymmetric unit. Both adopt the shape of a staircase with two steps, consolidated by intramolecular C—H⋯O interactions.</div></div><div><div>The title indolothiopyrane imine, C<sub>25</sub>H<sub>20</sub>N<sub>2</sub>O<sub>2</sub>S<sub>2</sub>, which was prepared by a [2 + 2 + 2] cycloaddition reaction, crystallizes with two molecules in the asymmetric unit. Both adopt the shape of a staircase with two steps, consolidated by intramolecular C—H⋯O interactions.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (257KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-05-01DOI: 10.1107/S2414314625004146
Heiner Detert , Dieter Schollmeyer
The crystal structure of cyclodecynone oxime, C10H15NO, is reported. Two twist-boat-shaped cycloalkynes are centrosymmetrically connected via oxime hydrogen bridges. Deformation of the alkyne unit results from ring strain.
The crystal structure of cyclodecynone oxime, C10H15NO, is reported. Two twist-boat-shaped cycloalkynes are centrosymmetrically connected via oxime hydrogen bridges. Deformation of the alkyne unit results from ring strain.
{"title":"N-[(1Z)-Cyclodec-5-yn-1-ylidene]hydroxylamine","authors":"Heiner Detert , Dieter Schollmeyer","doi":"10.1107/S2414314625004146","DOIUrl":"10.1107/S2414314625004146","url":null,"abstract":"<div><div>The crystal structure of cyclodecynone oxime, C<sub>10</sub>H<sub>15</sub>NO, is reported. Two twist-boat-shaped cycloalkynes are centrosymmetrically connected <em>via</em> oxime hydrogen bridges. Deformation of the alkyne unit results from ring strain.</div></div><div><div>The crystal structure of cyclodecynone oxime, C<sub>10</sub>H<sub>15</sub>NO, is reported. Two twist-boat-shaped cycloalkynes are centrosymmetrically connected <em>via</em> oxime hydrogen bridges. Deformation of the alkyne unit results from ring strain.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (226KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251776","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The title compound [PrIII2(HCAM)(ox)2(H2O)4]·4.29H2O features a two-dimensional coordination polymeric framework of PrIII with partially deprotonated chelidamic acid (HCAM2−) and oxalate (ox2−) linkers. The two-dimensional sheets further assemble through hydrogen bonding and π–π interactions into three-dimensional supramolecular architecture.
The coordination polymer of crystal formula [PrIII2(C7H2NO5)(C2O4)2(H2O)4]·4.29H2O or [PrIII2(HCAM)(ox)2(H2O)4]·4.29H2O was synthesized from praseodymium(III) nitrate in water using chelidamic acid (H3CAM) and oxalic acid (H2ox). There are two PrIII atoms in the asymmetric unit. One metal ion has nine-fold coordination from one pyridyl nitrogen and eight oxygen atoms from one HCAM2−, two ox2−, and two coordinating water molecules leading to the formation of a tricapped trigonal {PrIIINO8} prism. The other metal ion is coordinated by ten oxygen atoms from two HCAM2−, two ox2−, and two coordinating water molecules, forming a bicapped square {PrIIIO10} unit. The HCAM2− linker has a μ2-κ2:κ1 chelating coordination mode via its carboxylates and N-pyridyl donors, linking the {PrIIINO8} and {PrIIIO10} units into infinite chains. The μ2-κ1:κ1:κ1:κ1 bridging carboxylates of the ox2− linkers connect adjacent chains into sheets in the ac plane. Adjacent layers further aggregate through intermolecular hydrogen bonding, most of which involves the water molecules of crystallization, and π–π interactions to form a tri-periodic supramolecular framework. Some of the co-crystallizing water molecules as well as one of the metal-coordinating water molecules are disordered.
{"title":"Poly[[tetraaqua(μ3-4-hydroxypyridine-2,6-dicarboxylato)di-μ2-oxalato-dipraseodymium(III)] 4.29-hydrate]","authors":"Aaqib Khurshid , Apinpus Rujiwatra , Thammanoon Chuasaard","doi":"10.1107/S2414314625004560","DOIUrl":"10.1107/S2414314625004560","url":null,"abstract":"<div><div>The title compound [Pr<sup>III</sup><sub>2</sub>(HCAM)(ox)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]·4.29H<sub>2</sub>O features a two-dimensional coordination polymeric framework of Pr<sup>III</sup> with partially deprotonated chelidamic acid (HCAM<sup>2−</sup>) and oxalate (ox<sup>2−</sup>) linkers. The two-dimensional sheets further assemble through hydrogen bonding and π–π interactions into three-dimensional supramolecular architecture.</div></div><div><div>The coordination polymer of crystal formula [Pr<sup>III</sup><sub>2</sub>(C<sub>7</sub>H<sub>2</sub>NO<sub>5</sub>)(C<sub>2</sub>O<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]·4.29H<sub>2</sub>O or [Pr<sup>III</sup><sub>2</sub>(HCAM)(ox)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]·4.29H<sub>2</sub>O was synthesized from praseodymium(III) nitrate in water using chelidamic acid (H<sub>3</sub>CAM) and oxalic acid (H<sub>2</sub>ox). There are two Pr<sup>III</sup> atoms in the asymmetric unit. One metal ion has nine-fold coordination from one pyridyl nitrogen and eight oxygen atoms from one HCAM<sup>2−</sup>, two ox<sup>2−</sup>, and two coordinating water molecules leading to the formation of a tricapped trigonal {Pr<sup>III</sup>NO<sub>8</sub>} prism. The other metal ion is coordinated by ten oxygen atoms from two HCAM<sup>2−</sup>, two ox<sup>2−</sup>, and two coordinating water molecules, forming a bicapped square {Pr<sup>III</sup>O<sub>10</sub>} unit. The HCAM<sup>2−</sup> linker has a μ<sub>2</sub>-κ<sup>2</sup>:κ<sup>1</sup> chelating coordination mode <em>via</em> its carboxylates and N-pyridyl donors, linking the {Pr<sup>III</sup>NO<sub>8</sub>} and {Pr<sup>III</sup>O<sub>10</sub>} units into infinite chains. The μ<sub>2</sub>-κ<sup>1</sup>:κ<sup>1</sup>:κ<sup>1</sup>:κ<sup>1</sup> bridging carboxylates of the ox<sup>2−</sup> linkers connect adjacent chains into sheets in the <em>ac</em> plane. Adjacent layers further aggregate through intermolecular hydrogen bonding, most of which involves the water molecules of crystallization, and π–π interactions to form a tri-periodic supramolecular framework. Some of the co-crystallizing water molecules as well as one of the metal-coordinating water molecules are disordered.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (421KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251686","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-05-01DOI: 10.1107/S2414314625004687
Carren Nyapola , David O. Juma , Sizwe J. Zamisa , Eric M. Njogu , Bernard Omondi
The crystal packing is consolidated by O—H⋯N, O—H⋯O, N—H⋯O, and N—H⋯π hydrogen bonds, with the solvent water molecule acting as both donor and acceptor. This results in a two-dimensional hydrogen-bonded network extending parallel to the bc plane.
In the title hydrate, [Fe(C5H5)(C15H13N2O2)]·H2O, the pendent ferrocenyl substituent is significantly rotated against the chromene backbone, with a torsion angle of 56.8 (2)°. Rotational disorder is observed in one of the Cp rings of the ferrocenyl substituents. The crystal packing is consolidated by a network of O—H⋯N, O—H⋯O, N—H⋯O and N—H⋯π hydrogen bonds, prominently involving a solvent water molecule. The water molecule functions as both a hydrogen-bond donor and acceptor, bridging adjacent molecules, leading to the formation of a layer with a distinctive hydrogen-bonded motif propagating parallel to the bc plane
{"title":"2-Amino-4-ferrocenyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile monohydrate","authors":"Carren Nyapola , David O. Juma , Sizwe J. Zamisa , Eric M. Njogu , Bernard Omondi","doi":"10.1107/S2414314625004687","DOIUrl":"10.1107/S2414314625004687","url":null,"abstract":"<div><div>The crystal packing is consolidated by O—H⋯N, O—H⋯O, N—H⋯O, and N—H⋯π hydrogen bonds, with the solvent water molecule acting as both donor and acceptor. This results in a two-dimensional hydrogen-bonded network extending parallel to the <em>bc</em> plane.</div></div><div><div>In the title hydrate, [Fe(C<sub>5</sub>H<sub>5</sub>)(C<sub>15</sub>H<sub>13</sub>N<sub>2</sub>O<sub>2</sub>)]·H<sub>2</sub>O, the pendent ferrocenyl substituent is significantly rotated against the chromene backbone, with a torsion angle of 56.8 (2)°. Rotational disorder is observed in one of the Cp rings of the ferrocenyl substituents. The crystal packing is consolidated by a network of O—H⋯N, O—H⋯O, N—H⋯O and N—H⋯π hydrogen bonds, prominently involving a solvent water molecule. The water molecule functions as both a hydrogen-bond donor and acceptor, bridging adjacent molecules, leading to the formation of a layer with a distinctive hydrogen-bonded motif propagating parallel to the <em>bc</em> plane<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (312KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251678","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-05-01DOI: 10.1107/S2414314625003748
Farid N. Naghiyev , Tuncer Hökelek , Victor N. Khrustalev , Ali N. Khalilov , Alebel N. Belay
In the title compound, the indoline ring system is almost planar, while the pyran ring is in flattened-boat conformation. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds link the molecules, enclosing R22(8) and R22(12) ring motifs, into (001) sheets.
In the title compound, C21H14BrN3O3, the indoline ring system is almost planar, while the pyran ring is in flattened-boat conformation. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds link the molecules, enclosing R22(8) and R22(12) ring motifs, into (001) sheets.
{"title":"2′-Amino-5′-benzoyl-5-bromo-6′-methyl-2-oxospiro[indoline-3,4′-pyran]-3′-carbonitrile","authors":"Farid N. Naghiyev , Tuncer Hökelek , Victor N. Khrustalev , Ali N. Khalilov , Alebel N. Belay","doi":"10.1107/S2414314625003748","DOIUrl":"10.1107/S2414314625003748","url":null,"abstract":"<div><div>In the title compound, the indoline ring system is almost planar, while the pyran ring is in flattened-boat conformation. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds link the molecules, enclosing <em>R</em><sup>2</sup><sub>2</sub>(8) and <em>R</em><sup>2</sup><sub>2</sub>(12) ring motifs, into (001) sheets.</div></div><div><div>In the title compound, C<sub>21</sub>H<sub>14</sub>BrN<sub>3</sub>O<sub>3</sub>, the indoline ring system is almost planar, while the pyran ring is in flattened-boat conformation. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds link the molecules, enclosing <em>R</em><sup>2</sup><sub>2</sub>(8) and <em>R</em><sup>2</sup><sub>2</sub>(12) ring motifs, into (001) sheets.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (256KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251679","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-05-01DOI: 10.1107/S2414314625003244
Dieter Schollmeyer , Heiner Detert
Two almost planar 1,2,3-selenadiazoles are annulated to a cycloocta-1,4-diene with a boat–chair conformation, giving the molecule a butterfly shape.
In the title compound, C8H8N4Se2, two almost planar 1,2,3-selenadiazoles are annulated to a cycloocta-1,4-diene with a boat–chair conformation, giving the molecule a butterfly shape.
{"title":"4,12-Diselena-5,6,13,14-tetraazatricyclo[9.3.0.03,7]tetradeca-1(11),3(7),5,13-tetraene","authors":"Dieter Schollmeyer , Heiner Detert","doi":"10.1107/S2414314625003244","DOIUrl":"10.1107/S2414314625003244","url":null,"abstract":"<div><div>Two almost planar 1,2,3-selenadiazoles are annulated to a cycloocta-1,4-diene with a boat–chair conformation, giving the molecule a butterfly shape.</div></div><div><div>In the title compound, C<sub>8</sub>H<sub>8</sub>N<sub>4</sub>Se<sub>2</sub>, two almost planar 1,2,3-selenadiazoles are annulated to a cycloocta-1,4-diene with a boat–chair conformation, giving the molecule a butterfly shape.<span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (244KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144251682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-05-01DOI: 10.1107/S2414314625003852
Mohd Abdul Fatah Abdul Manan , David B. Cordes
The crystal structure of a 4-fluoroisoxazole compound bearing a sulfonamide functionality is described.
The title compound, C18H23FN2O6S, a new derivative of a fluoroisoxazole containing sulfonamide functionality has been structurally characterized. The C—S—N—Cipr and C—S—N—Ccarb (ipr = 3-isopropoxyisoxazole, carb = carbamate) torsion angles are 111.1 (3)° and −70.0 (4)°, respectively. The sulfonamide functional group of this structure features S=O bond lengths of 1.403 (3) and 1.433 (3) Å, an S—N bond length of 1.672 (4) Å, and an S—C bond length of 1.753 (4) Å. The crystal packing features non-classical C—H⋯O hydrogen-bond interactions, with the carbonyl atom acting as a bifurcated acceptor, resulting in an R12(8) ring.
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