Acta Crystallographica Section E: Crystallographic Communications最新文献

英文中文

Crystal structure of [Ni(OH2)6]Cl2·(18-crown-6)2·2H2O [Ni(OH2)6]Cl2·（18-冠-6）2·2H2O的晶体结构

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2024-10-01 DOI: 10.1107/S2056989024010041

Jacob P. Brannon , Kevin Liang , S. Chantal E. Stieber

A new crystal structure of [Ni(OH₂)₆]Cl₂·(18-crown-6)₂·2H₂O is reported, demonstrating the effect a small chloride counter-ion has on the hydrogen-bonding network.

The crystal structure of the title compound, hexaaquanickel(II) dichloride–1,4,7,10,13,16-hexaoxacyclooctadecane–water (1/2/2), [Ni(H₂O)₆]Cl₂·2C₁₂H₂₄O₆·2H₂O, is reported. The asymmetric unit contains half of the Ni(OH₂)₆ moiety with a formula of C₁₂H₃₂ClNi_0.50O₁₀ at 105 K and triclinic (P1) symmetry. The [Ni(OH₂)₆]²⁺ cation has close to ideal octahedral geometry with O—Ni—O bond angles that are within 3° of idealized values. The supramolecular structure includes hydrogen bonding between the water ligands, 18-crown-6 molecules, Cl⁻ anions, and co-crystallized water solvent. Two crown ether molecules flank the [Ni(OH₂)₆]²⁺ molecule at the axial positions in a sandwich-like structure. The relatively symmetric hydrogen-bonding network is enabled by small Cl⁻ counter-ions and likely influences the more idealized octahedral geometry of [Ni(OH₂)₆]²⁺.

报道了标题化合物六水镍（II）二氯-1,4,7,10,13,16-六氧-环八-十烷-水（1/2/2）[Ni(H2O)6]Cl2·2C12H24O6·2H2O的晶体结构。不对称单元含有一半的Ni(OH2)6基团，其分子式为105k时的C12H32ClNi0.50O10，具有三斜（P1）对称性。[Ni(OH2)6]2+阳离子具有接近理想的八面体几何形状，O-Ni-O键角与理想值相差在3°以内。超分子结构包括水配体之间的氢键、18冠6分子、Cl-阴离子和共结晶的水溶剂。两个冠醚分子在[Ni(OH2)6]2+分子的轴向位置形成三明治状结构。相对对称的氢键网络是由小的Cl-反离子实现的，并可能影响更理想的[Ni(OH2)6]2+的八面体几何形状。

{"title":"Crystal structure of [Ni(OH2)6]Cl2·(18-crown-6)2·2H2O","authors":"Jacob P. Brannon , Kevin Liang , S. Chantal E. Stieber","doi":"10.1107/S2056989024010041","DOIUrl":"10.1107/S2056989024010041","url":null,"abstract":"<div><div>A new crystal structure of [Ni(OH<sub>2</sub>)<sub>6</sub>]Cl<sub>2</sub>·(18-crown-6)<sub>2</sub>·2H<sub>2</sub>O is reported, demonstrating the effect a small chloride counter-ion has on the hydrogen-bonding network.</div></div><div><div>The crystal structure of the title compound, hexaaquanickel(II) dichloride–1,4,7,10,13,16-hexaoxacyclooctadecane–water (1/2/2), [Ni(H<sub>2</sub>O)<sub>6</sub>]Cl<sub>2</sub>·2C<sub>12</sub>H<sub>24</sub>O<sub>6</sub>·2H<sub>2</sub>O, is reported. The asymmetric unit contains half of the Ni(OH<sub>2</sub>)<sub>6</sub> moiety with a formula of C<sub>12</sub>H<sub>32</sub>ClNi<sub>0.50</sub>O<sub>10</sub> at 105 K and triclinic (<em>P</em>1) symmetry. The [Ni(OH<sub>2</sub>)<sub>6</sub>]<sup>2+</sup> cation has close to ideal octahedral geometry with O—Ni—O bond angles that are within 3° of idealized values. The supramolecular structure includes hydrogen bonding between the water ligands, 18-crown-6 molecules, Cl<sup>−</sup> anions, and co-crystallized water solvent. Two crown ether molecules flank the [Ni(OH<sub>2</sub>)<sub>6</sub>]<sup>2+</sup> molecule at the axial positions in a sandwich-like structure. The relatively symmetric hydrogen-bonding network is enabled by small Cl<sup>−</sup> counter-ions and likely influences the more idealized octahedral geometry of [Ni(OH<sub>2</sub>)<sub>6</sub>]<sup>2+</sup>.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1190-1193"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660469/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875730","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structure of (μ2-7-{[bis(pyridin-2-ylmethyl)amino-1κ3N,N′,N′′]methyl}-5-chloroquinolin-8-olato-2κN;1:2κ2O)trichlorido-1κCl,2κ2Cl-dizinc(II) （μ2-7-{[双-（吡啶-2-基甲基）氨基-1κ 3n，N‘，N’]甲基}-5-氯喹啉-8-olato-2κN；1:2κ 2o）三氯-1κ cl，2κ2 cl -二锌的晶体结构（II）

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2024-10-01 DOI: 10.1107/S2056989024009782

Koji Kubono , Kanata Tanaka , Keita Tani , Yukiyasu Kashiwagi

The title compound is a dinuclear zinc(II) complex with three chlorido ligands and one pentadentate ligand containing quinolin-8-olato and bis(pyridin-2-ylmethyl)amine units. One Zn^II atom has a tetrahedral coordination environment by two chlorido and chelate coordination of the N and O atoms of the quinolin-8-olato unit in the pentadentate ligand, and the other has a distorted trigonal–bipyramidal coordination environment by one chlorido and four donating atoms except for the N atom of the quinolin-8-olato in the pentadentate ligand. In the crystal, the molecules are linked by four different kinds of intermolecular C—H⋯Cl hydrogen bonds, forming a three-dimensional network structure.

The title compound, [Zn₂(C₂₂H₁₈ClN₄O)Cl₃], is a dinuclear zinc(II) complex with three chlorido ligands and one pentadentate ligand containing quinolin-8-olato and bis(pyridin-2-ylmethyl)amine groups. One of the two Zn^II atom adopts a tetrahedral geometry and coordinates two chlorido ligands with chelate coordination of the N and O atoms of the quinolin-8-olato group in the ligand. The other Zn^II atom adopts a distorted trigonal–bipyramidal geometry, and coordinates one chlorido-O atom of the quinolin-8-olato group and three N atoms of the bis(pyridin-2-ylmethyl)amine unit. In the crystal, two molecules are associated through a pair of intermolecular C—H⋯Cl hydrogen bonds, forming a dimer with an R₂²(12) ring motif. Another intermolecular C—H⋯Cl hydrogen bond forms a spiral C(8) chain running parallel to the [010] direction. The dimers are linked by these two intermolecular C—H⋯Cl hydrogen bonds, generating a ribbon sheet structure in ac plane. Two other intermolecular C—H⋯Cl hydrogen bonds form a C(7) chain along the c-axis direction and another C(7) chain generated by a d-glide plane. The molecules are cross-linked through the four intermolecular C—H⋯Cl hydrogen bonds to form a three-dimensional network.

标题化合物[Zn2(C22H18ClN4O)Cl3]是一种双核锌（II）配合物，具有三个氯基配体和一个五齿配体，含有喹啉-8-油酸和双-（吡啶-2-基甲基）胺基。两个ni原子中的一个采用四面体的几何结构，通过配体中喹啉-8-羟基的N原子和O原子的螯合配位来配位两个氯基配体。另一个ni原子采用扭曲的三角-双锥体几何结构，配位喹啉-8-油酸基团的一个氯-o原子和双（吡啶-2-基甲基）胺单元的三个N原子。在晶体中，两个分子通过一对分子间的C-H⋯Cl氢键结合，形成具有r22（12）环基序的二聚体。另一个分子间的C- h⋯Cl氢键形成平行于[010]方向的螺旋C(8)链。二聚体由这两个分子间的C-H⋯Cl氢键连接，在ac平面上产生带状片结构。另外两个分子间的C- h⋯Cl氢键沿C轴方向形成一个C(7)链，另一个由d-滑动平面产生的C(7)链。分子通过四个分子间的C-H⋯Cl氢键交联，形成三维网络。

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引用次数: 0

Crystal structure, Hirshfeld surface analysis, and DFT and molecular docking studies of 6-cyanonaphthalen-2-yl 4-(benzyloxy)benzoate 6-氰-酞-2-基- 4-（苯氧基）苯甲酸酯的晶体结构、Hirshfeld表面分析、DFT和分子对接研究。

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2024-10-01 DOI: 10.1107/S2056989024009964

Mahadevaiah Harish Kumar , Shivakumar Santhosh Kumar , Hirehalli Chikkegowda Devarajegowda , Hosapalya Thimmaiah Srinivasa , Bandrehalli Siddagangaiah Palakshamurthy

The crystal structure of the title compound is consolidated by C—H⋯O, C—H⋯π and π–π stacking interactions. Hirshfeld surface analysis indicates that dispersion energy makes a dominate contribution to the isosurface.

In the title compound, C₂₅H₁₇NO₃, the torsion angle associated with the phenyl benzoate group is −173.7 (2)° and that for the benzyloxy group is −174.8 (2)° establishing an anti-type conformation. The dihedral angles between the ten-membered cyanonaphthalene ring and the aromatic ring of the phenyl benzoate and the benzyloxy fragments are 40.70 (10) and 87.51 (11)°, respectively, whereas the dihedral angle between the aromatic phenyl benzoate and the benzyloxy fragments is 72.30 (13)°. In the crystal, the molecules are linked by weak C—H⋯O interactions forming S(4) chains propagating parallel to [010]. The packing is consolidated by three C—H⋯π interactions and two π–π stacking interactions between the aromatic rings of naphthalene and phenyl benzoate with centroid-to-centroid distances of 3.9698 (15) and 3.8568 (15) Å, respectively. Intermolecular interactions were quantified using Hirshfeld surface analysis. The molecular structure was further optimized by density functional theory (DFT) at the B3LYP/6–311+ G(d,p) level, revealing that the energy gap between HOMO and LUMO is 3.17 eV. Molecular docking studies were carried out for the title compound as a ligand and SARS-Covid-2(PDB ID:7QF0) protein as a receptor giving a binding affinity of −9.5 kcal mol⁻¹.

在标题化合物C25H17NO3中，苯甲酸苯基的扭转角为-173.7(2)°，苯氧基的扭转角为-174.8(2)°，形成反型构象。苯甲酸苯酯和苯氧基片段的十元氰基苯甲酸环与芳环的二面角分别为40.70（10）°和87.51（11）°，而苯甲酸芳基苯甲酸与苯氧基片段的二面角为72.30（13）°。在晶体中，分子通过弱C-H⋯O相互作用连接，形成平行于[010]的S(4)链。填料由萘和苯甲酸苯的芳香环之间的3个C-H⋯π相互作用和2个π-π堆叠相互作用巩固，其质心距离分别为3.9698（15）和3.8568 （15）Å。分子间相互作用用Hirshfeld表面分析法进行了准反。在B3LYP/6-311+ G（d,p）能级上进一步利用密度泛函理论（DFT）对分子结构进行优化，发现HOMO和LUMO之间的能隙为3.17 eV。标题化合物作为配体与SARS-Covid-2（PDB ID:7QF0）蛋白作为受体进行了分子对接研究，其结合亲和力为-9.5 kcal mol-1。

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引用次数: 0

Synthesis, crystal structure and Hirshfeld surface analysis of (2-amino-1-methylbenzimidazole-κN3)aquabis(4-oxopent-2-en-2-olato-κ2O,O′)nickel(II) ethanol monosolvate （2-氨基-1-甲基-苯并咪唑-κ n3）水-双-（4-氧opop2 -en-2-olato-κ 2o，O'）镍（II）乙醇单溶剂的合成、晶体结构和Hirshfeld表面分析

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2024-10-01 DOI: 10.1107/S2056989024008958

Kyzlarkhan Siddikova , Murodov Sardor , Akmaljon Tojiboyev , Zukhra Kadirova , Jamshid Ashurov , Shahlo Daminova

The title compound was synthesized from acetylacetone and benzimidazole derivative. There are two independent complex molecules in the asymmetric unit, which are linked by N—H⋯O and O—H⋯O hydrogen bonds along [111].

The molecule of the title compound, [Ni(C₅H₇O₂)₂(C₈H₉N₃)(H₂O)]·C₂H₅OH, has triclinic (P

) symmetry. This compound is of interest for its antimicrobial properties. The asymmetric unit comprises two independent complex molecules, which are linked by N—H⋯O and O—H⋯O hydrogen bonds along [111]. Hirshfeld surface analysis indicates that 71.7% of intermolecular interactions come from H⋯H contacts, 17.7% from C⋯H/H⋯C contacts and 7.6% from O⋯H/H⋯O contacts, with the remaining contribution coming from N⋯H/H⋯N, C⋯N/N⋯C, C⋯C and O⋯O contacts.

标题化合物[Ni(C5H7O2)2(C8H9N3)(H2O)]·C2H5OH分子具有三斜(P)对称。这种化合物因其抗菌特性而受到关注。不对称单元由两个独立的复杂分子组成，它们由沿[111]的N-H⋯O和O- h⋯O氢键连接。Hirshfeld表面分析表明，71.7%的分子间相互作用来自H⋯H接触，17.7%来自C⋯H/H⋯C接触，7.6%来自O⋯H/H⋯O接触，其余的贡献来自N⋯H/H⋯N， C⋯N/N⋯C， C⋯C和O⋯O接触。

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引用次数: 0

Synthesis, crystal structure and absolute configuration of (3aS,4R,5S,7aR)-7-(but-3-en-1-yn-1-yl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-4,5-diol （3aS,4R,5S,7aR）-7-（丁-3-en-1-yn-1-基）-2,2-二甲基-3a，4,5,7a-四氢- 2h -1,3-苯并二醇-4,5-二醇的合成、晶体结构和绝对构型

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2024-10-01 DOI: 10.1107/S2056989024009733

Alejandro Peixoto de Abreu Lima , Enrique Pandolfi , Valeria Schapiro , Leopoldo Suescun

The crystal structure of the title compound was solved to confirm the relative absolute configuration of the chiral centers.

The absolute configuration of the title compound, C₁₃H₁₆O₄, determined as 1S,2R,3S,4R based on the synthetic pathway, was confirmed by single-crystal X-ray diffraction. The molecule is a relevant intermediary for the synthesis of speciosins, epoxyquinoides or their analogues. The molecule contains fused five- and six-membered rings with two free hydroxyl groups and two protected as an isopropylidenedioxo ring. The packing is directed by hydrogen bonds that define double planes of molecules laying along the ab plane and van der Waals interactions between aliphatic chains that point outwards of the planes.

标题化合物C13H16O4的绝对构型根据合成途径确定为1S，2R,3S,4R，并通过单晶x射线衍射证实。该分子是合成种毒素、乙酰氧基喹啉或其类似物的相关中间体。该分子含有融合的五元和六元环，其中有两个游离羟基和两个被保护为异丙基二氧基环。这种排列是由氢键引导的，氢键定义了沿ab平面排列的分子双平面，而脂肪链之间的范德华相互作用指向平面外。

引用次数: 0

Synthesis and structure of trans-2,5-dimethylpiperazine-1,4-diium dihydrogen diphosphate 反式-2,5-二甲基哌嗪-1,4-二磷酸氢二钠的合成与结构。

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2024-10-01 DOI: 10.1107/S2056989024010132

Houda Mrad , Adel Elboulali , Benoît Baptiste , Samah Akriche

In the title salt, the complete cation and anion are generated by crystallographic inversion and twofold symmetry, respectively. In the crystal, the dihydrogen diphosphate anions are linked by O—H⋯O hydrogen bonds, generating (001) layers. The organic cations bond to the inorganic layers by way of N—H⋯O and C—H⋯O hydrogen bonds.

In the title salt, C₆H₁₆N₂²⁺ ·H₂P₂O₇²⁻, the complete dication is generated by a crystallographic centre of symmetry with the methyl groups in equatorial orientations. The complete dianion is generated by a crystallographic twofold axis with the central O atom lying on the axis: the P—O—P bond angle is 135.50 (12)°. In the crystal, the dihydrogen diphosphate anions are linked by O—H⋯O hydrogen bonds, generating (001) layers. The organic cations bond to the inorganic layers by way of N—H⋯O and C—H⋯O hydrogen bonds. A Hirshfeld surface analysis shows that the most important contributions for the crystal packing are from O⋯H/H⋯O (60.5%) and H⋯H (39.4%) contacts.

在标题盐C6H16N2 2+·H2P2O7 2-中，甲基在赤道方向上形成一个对称的结晶中心。完整的离子是由一个晶体双轴产生的，中心的O原子位于轴上，P-O-P键角为135.50（12）°。在晶体中，二氢二磷酸阴离子由O- h⋯O氢键连接，产生（001）层。有机阳离子通过N-H⋯O和C-H⋯O氢键与无机层结合。Hirshfeld表面分析表明，对晶体堆积最重要的贡献是O⋯H/H⋯O（60.5%）和H⋯H（39.4%）接触。

{"title":"Synthesis and structure of trans-2,5-dimethylpiperazine-1,4-diium dihydrogen diphosphate","authors":"Houda Mrad , Adel Elboulali , Benoît Baptiste , Samah Akriche","doi":"10.1107/S2056989024010132","DOIUrl":"10.1107/S2056989024010132","url":null,"abstract":"<div><div>In the title salt, the complete cation and anion are generated by crystallographic inversion and twofold symmetry, respectively. In the crystal, the dihydrogen diphosphate anions are linked by O—H⋯O hydrogen bonds, generating (001) layers. The organic cations bond to the inorganic layers by way of N—H⋯O and C—H⋯O hydrogen bonds.</div></div><div><div>In the title salt, C<sub>6</sub>H<sub>16</sub>N<sub>2</sub><sup>2+</sup> ·H<sub>2</sub>P<sub>2</sub>O<sub>7</sub><sup>2−</sup>, the complete dication is generated by a crystallographic centre of symmetry with the methyl groups in equatorial orientations. The complete dianion is generated by a crystallographic twofold axis with the central O atom lying on the axis: the P—O—P bond angle is 135.50 (12)°. In the crystal, the dihydrogen diphosphate anions are linked by O—H⋯O hydrogen bonds, generating (001) layers. The organic cations bond to the inorganic layers by way of N—H⋯O and C—H⋯O hydrogen bonds. A Hirshfeld surface analysis shows that the most important contributions for the crystal packing are from O⋯H/H⋯O (60.5%) and H⋯H (39.4%) contacts.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1202-1205"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660472/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875885","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, crystal structure and Hirshfeld surface analysis of 2-{4-[(2-chlorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl}-N-phenylacetamide 2-{4-[（2-氯-苯基）甲基]-3-甲基-6-氧吡嗪-1-基}- n-苯基乙酰胺的合成、晶体结构和Hirshfeld表面分析

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2024-10-01 DOI: 10.1107/S2056989024010296

Hamza Assila , Younes Zaoui , Camille Kalonji Mubengayi , Walid Guerrab , Abdulsalam Alsubari , Joel T. Mague , Youssef Ramli , Mhammed Ansar

The phenylacetamide moiety is nearly planar due to a weak, intramolecular C—H⋯O hydrogen bond and its nitrogen lone pair appears involved in N→C π bonding. In the crystal, N—H⋯O hydrogen bonds and π-stacking interactions between pyridazine and phenyl rings form helical chains of molecules, which are linked by C—H⋯O hydrogen bonds and C—H⋯π(ring) interactions.

In the title molecule, C₂₀H₁₈ClN₃O₂, the 2-chlorophenyl group is disordered to a small extent [occupancies 0.875 (2)/0.125 (2)]. The phenylacetamide moiety is nearly planar due to a weak, intramolecular C—H⋯O hydrogen bond. In the crystal, N—H⋯O hydrogen bonds and π-stacking interactions between pyridazine and phenyl rings form helical chains of molecules in the b-axis direction, which are linked by C—H⋯O hydrogen bonds and C—H⋯π(ring) interactions. A Hirshfeld surface analysis was performed, which showed that H⋯H, C⋯H/H⋯C and O⋯H/H⋯O interactions to dominate the intermolecular contacts in the crystal.

在标题分子C20H18ClN3O2中，2-氯苯基有小程度的无序[占有率0.875(2)/0.125(2)]。由于弱的分子内C-H⋯O氢键，苯基乙酰胺部分几乎是平面的。在晶体中，吡啶和苯基环之间的N-H⋯O氢键和π-堆叠相互作用在b轴方向形成分子的螺旋链，它们由C-H⋯O氢键和C-H⋯π（环）相互作用连接。进行了Hirshfeld表面分析，结果表明H⋯H， C⋯H/H⋯C和O⋯H/H⋯O相互作用主导了晶体中的分子间接触。

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of 2-{4-[(2-chlorophenyl)methyl]-3-methyl-6-oxopyridazin-1-yl}-N-phenylacetamide","authors":"Hamza Assila , Younes Zaoui , Camille Kalonji Mubengayi , Walid Guerrab , Abdulsalam Alsubari , Joel T. Mague , Youssef Ramli , Mhammed Ansar","doi":"10.1107/S2056989024010296","DOIUrl":"10.1107/S2056989024010296","url":null,"abstract":"<div><div>The phenylacetamide moiety is nearly planar due to a weak, intramolecular C—H⋯O hydrogen bond and its nitrogen lone pair appears involved in N→C π bonding. In the crystal, N—H⋯O hydrogen bonds and π-stacking interactions between pyridazine and phenyl rings form helical chains of molecules, which are linked by C—H⋯O hydrogen bonds and C—H⋯π(ring) interactions.</div></div><div><div>In the title molecule, C<sub>20</sub>H<sub>18</sub>ClN<sub>3</sub>O<sub>2</sub>, the 2-chlorophenyl group is disordered to a small extent [occupancies 0.875 (2)/0.125 (2)]. The phenylacetamide moiety is nearly planar due to a weak, intramolecular C—H⋯O hydrogen bond. In the crystal, N—H⋯O hydrogen bonds and π-stacking interactions between pyridazine and phenyl rings form helical chains of molecules in the <em>b</em>-axis direction, which are linked by C—H⋯O hydrogen bonds and C—H⋯π(ring) interactions. A Hirshfeld surface analysis was performed, which showed that H⋯H, C⋯H/H⋯C and O⋯H/H⋯O interactions to dominate the intermolecular contacts in the crystal.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1221-1225"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660474/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875894","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystal structures of two different multi-component crystals consisting of 1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline and fumaric acid 由1-（3,4-二甲基-氧-苯基）-6,7-二甲基-氧-异喹啉和富马酸组成的两种不同多组分晶体的晶体结构。

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2024-10-01 DOI: 10.1107/S2056989024009794

Hiroki Shibata , Aya Sakon , Noriyuki Takata , Hiroshi Takiyama

Two different multi-component crystals consisting of papaverine [1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline, C₂₀H₂₁NO₄] and fumaric acid [C₄H₄O₄] were obtained.

Two different multi-component crystals consisting of papaverine [1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline, C₂₀H₂₁NO₄] and fumaric acid [C₄H₄O₄] were obtained. Single-crystal X-ray structure analysis revealed that one, C₂₀H₂₁NO₄·1.5C₄H₄O₄ (I), is a salt co-crystal composed of salt-forming and non-salt-forming molecules, and the other, C₂₀H₂₁NO₄·0.5C₄H₄O₄ (II), is a salt–co-crystal intermediate (i.e., in an intermediate state between a salt and a co-crystal). In this study, one state (crystal structure at 100 K) within the salt–co-crystal continuum is defined as the ‘intermediate’.

由罂粟碱[1-（3,4-二甲基-氧-苯基）-6,7-二甲基-氧-异喹啉，C20H21NO4]和富马酸[C4H4O4]组成的两种不同的多组分晶体。单晶x射线结构分析表明，C20H21NO4·1.5 5c4h4o4 (I)是由成盐分子和非成盐分子组成的盐共晶，C20H21NO4·0.5 5c4h4o4 （II）是盐-共晶中间体（即介于盐和共晶之间的中间状态）。在本研究中，盐-共晶连续体中的一种状态（100 K时的晶体结构）被定义为“中间”。

{"title":"Crystal structures of two different multi-component crystals consisting of 1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline and fumaric acid","authors":"Hiroki Shibata , Aya Sakon , Noriyuki Takata , Hiroshi Takiyama","doi":"10.1107/S2056989024009794","DOIUrl":"10.1107/S2056989024009794","url":null,"abstract":"<div><div>Two different multi-component crystals consisting of papaverine [1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline, C<sub>20</sub>H<sub>21</sub>NO<sub>4</sub>] and fumaric acid [C<sub>4</sub>H<sub>4</sub>O<sub>4</sub>] were obtained.</div></div><div><div>Two different multi-component crystals consisting of papaverine [1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline, C<sub>20</sub>H<sub>21</sub>NO<sub>4</sub>] and fumaric acid [C<sub>4</sub>H<sub>4</sub>O<sub>4</sub>] were obtained. Single-crystal X-ray structure analysis revealed that one, C<sub>20</sub>H<sub>21</sub>NO<sub>4</sub>·1.5C<sub>4</sub>H<sub>4</sub>O<sub>4</sub> (I), is a salt co-crystal composed of salt-forming and non-salt-forming molecules, and the other, C<sub>20</sub>H<sub>21</sub>NO<sub>4</sub>·0.5C<sub>4</sub>H<sub>4</sub>O<sub>4</sub> (II), is a salt–co-crystal intermediate (<em>i.e.</em>, in an intermediate state between a salt and a co-crystal). In this study, one state (crystal structure at 100 K) within the salt–co-crystal continuum is defined as the ‘intermediate’.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 11","pages":"Pages 1146-1150"},"PeriodicalIF":0.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11660478/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142875854","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis and crystal structure of 1H-1,2,4-triazole-3,5-diamine monohydrate 1h -1,2,4-三唑-3,5-二胺一水化合物的合成及晶体结构。

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2024-10-01 DOI: 10.1107/S2056989024009265

Kazuki Inoue , Shun Nakami , Mieko Kumasaki , Shinya Matsumoto

1H-1,2,4-Triazole-3,5-diamine monohydrate was synthesized and its crystal structure was determined. Two 3,5-diamino-1,2,4-triazole molecules form mutual hydrogen bonds.

The title compound, a hydrate of 3,5-diamino-1,2,4-triazole (DATA), C₂H₅N₅·H₂O, was synthesized in the presence of sodium perchlorate. The evaporation of H₂O from its aqueous solution resulted in anhydrous DATA, suggesting that sodium perchlorate was required to precipitate the DATA hydrate. The DATA hydrate crystallizes in the P2₁/c space group in the form of needle-shaped crystals with one DATA and one water molecule in the asymmetric unit. The water molecules form a three-dimensional network in the crystal structure. Hirshfeld surface analysis revealed that 8.5% of the intermolecular interactions originate from H⋯O contacts derived from the incorporation of the water molecules.

在高氯酸钠的存在下合成了标题化合物，即3,5-二氨基-1,2,4-三唑（DATA）的水合物C2H5N5·H2O。水溶液中H2O的蒸发导致无水的DATA，这表明需要高氯酸钠沉淀DATA水合物。DATA水合物在P21/c空间群中以一个DATA和一个水分子为不对称单元的针状晶体的形式结晶。水分子在晶体结构中形成三维网络。Hirshfeld表面分析显示，8.5%的分子间相互作用源于水分子结合产生的H⋯O接触。

引用次数: 0

Crystal structure of catena-poly[[diaquadiimidazolecobalt(II)]-μ2-2,3,5,6-tetrabromobenzene-1,4-dicarboxylato] 链链-聚[[二水-二咪达-唑-钴（II）]-μ2-2,3,5,6-四溴苯-1,4-二羧基-ato]的晶体结构。

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications

Pub Date : 2024-10-01 DOI: 10.1107/S2056989024009915

Hitoshi Kumagai , Satoshi Kawata , Nobuhiro Ogihara

In [Co(Br₄bdc)(im)₂(H₂O)₂], the Co^II ions are bridged by the Br₄bdc²⁻ ligand, forming one-dimensional chains, which are interconnected by interchain N–H⋯O and O–H⋯O hydrogen-bonding and π–π interactions, yielding a three-dimensional network.

The asymmetric unit of the title compound, [Co(C₈Br₄O₄)(C₃H₄N₂)₂(H₂O)₂]_n or [Co(Br₄bdc)(im)₂(H₂O)₂]_n, comprises half of Co^II ion, tetrabromobenzenedicarboxylate (Br₄bdc²⁻), imidazole (im) and a water molecule. The Co^II ion exhibits a six-coordinated octahedral geometry with two oxygen atoms of the Br₄bdc²⁻ ligand, two oxygen atoms of the water molecules, and two nitrogen atoms of the im ligands. The carboxylate group is nearly perpendicular to the benzene ring and shows monodentate coordination to the Co^II ion. The Co^II ions are bridged by the Br₄bdc²⁻ ligand, forming a one-dimensional chain. The carboxylate group acts as an intermolecular hydrogen-bond acceptor toward the im ligand and a coordinated water molecule. The chains are connected by interchain N—H⋯O(carboxylate) and O—H(water)⋯O(carboxylate) hydrogen-bonding interactions and are not arranged in parallel but cross each other via interchain hydrogen bonding and π–π interactions, yielding a three-dimensional network.

标题化合物的不对称单元[Co(C8Br4O4)(C3H4N2)2(H2O)2] n或[Co(Br4bdc)(im)2(H2O)2] n由一半CoII离子、四溴苯二羧酸盐（Br4bdc2-）、咪唑（im）和一个水分子组成。CoII离子呈现六配位八面体结构，其中Br4bdc2-配体的两个氧原子、水分子的两个氧原子和im配体的两个氮原子。羧酸基几乎垂直于苯环，与CoII离子呈单齿配位。CoII离子由Br4bdc2-配体桥接，形成一维链。羧酸基团作为分子间的氢键受体与内配体和配位水分子。这些链通过链间N-H⋯O（羧酸盐）和O- h（水）⋯O（羧酸盐）氢键相互作用连接，并且不是平行排列，而是通过链间氢键和π-π相互作用相互交叉，形成三维网络。

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