Two bulky methylene(oxy)ethylbenzoate moieties located in ortho position to a phenyl ring.
The title compound, C26H26O6, consists of two methylene(oxy)ethylbenzoate moieties in ortho position to a phenyl ring. The central phenyl ring is almost coplanar with one of the ethylbenzoate fragments, which guarantees an electron delocalization within the molecule, while it forms a dihedral angle of 57.4 (2)° with the other. This conformation is likely dictated by packing requirements.
{"title":"Diethyl 4,4′-{[1,2-phenylenebis(methylene)]bis(oxy)}dibenzoate","authors":"Sultana Shakila Khan , Md. Belayet Hossain Howlader , Ennio Zangrando , Md. Chanmiya Sheikh , Ryuta Miyatake","doi":"10.1107/S2414314625007898","DOIUrl":"10.1107/S2414314625007898","url":null,"abstract":"<div><div>Two bulky methylene(oxy)ethylbenzoate moieties located in <em>ortho</em> position to a phenyl ring.</div></div><div><div>The title compound, C<sub>26</sub>H<sub>26</sub>O<sub>6</sub>, consists of two methylene(oxy)ethylbenzoate moieties in <em>ortho</em> position to a phenyl ring. The central phenyl ring is almost coplanar with one of the ethylbenzoate fragments, which guarantees an electron delocalization within the molecule, while it forms a dihedral angle of 57.4 (2)° with the other. This conformation is likely dictated by packing requirements.<blockquote><div><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></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 9","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145246159","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 : 2025-08-01Epub Date: 2025-08-27DOI: 10.1107/S2414314625007473
Lily Samson , Lydia Banwart , Sajan Silwal , Marcus R. Bond
The short C—NH2 bond length of 1.3469 (12) Å in the title molecule is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring. In the extended structure, N—H⋯O hydrogen bonds link the molecules into [001] tapes, which aggregate into zipper-like folded ribbons. Layers of parallel ribbons stack along a to complete the structure.
The bond lengths and angles within the title molecule, C7H8N2O2, conform to average values for other 5-substituted-2-nitroanilines, and with those calculated by a DFT geometry optimization. The short C—NH2 bond length of 1.3469 (12) Å is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring. In the extended structure, N—H⋯O hydrogen bonds link the molecules into [001] tapes, which aggregate into zipper-like folded ribbons. Layers of parallel ribbons stack along a to complete the structure.
{"title":"5-Methyl-2-nitroaniline","authors":"Lily Samson , Lydia Banwart , Sajan Silwal , Marcus R. Bond","doi":"10.1107/S2414314625007473","DOIUrl":"10.1107/S2414314625007473","url":null,"abstract":"<div><div>The short C—NH<sub>2</sub> bond length of 1.3469 (12) Å in the title molecule is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring. In the extended structure, N—H⋯O hydrogen bonds link the molecules into [001] tapes, which aggregate into zipper-like folded ribbons. Layers of parallel ribbons stack along <em>a</em> to complete the structure.</div></div><div><div>The bond lengths and angles within the title molecule, C<sub>7</sub>H<sub>8</sub>N<sub>2</sub>O<sub>2</sub>, conform to average values for other 5-substituted-2-nitroanilines, and with those calculated by a DFT geometry optimization. The short C—NH<sub>2</sub> bond length of 1.3469 (12) Å is indicative of substantial involvement of the aniline N-atom in the aromatic π bonding system of the ring. In the extended structure, N—H⋯O hydrogen bonds link the molecules into [001] tapes, which aggregate into zipper-like folded ribbons. Layers of parallel ribbons stack along <em>a</em> to complete the structure.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (254KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145017031","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 : 2025-08-01Epub Date: 2025-08-15DOI: 10.1107/S2414314625006558
Benjamin Dassonneville , Heiner Detert , Dieter Schollmeyer
In the title molecule, two essentially planar and nearly parallel branches are connected to the aniline unit and the angle between the alkynes amounts to 26 (4)°. Weak intramolecular aromatic π–π stacking occurs.
The crystal structure of an o,N-dialkynyltosylaniline, C26H23NO5S, is presented. Two essentially planar and nearly parallel branches are connected to the aniline unit and the angle between the alkynes amounts to 26 (4)°. Weak intramolecular aromatic π–π stacking occurs.
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介绍了一种o， n -二烷基苯胺C26H23NO5S的晶体结构。两个基本平面且几乎平行的分支连接到苯胺单元，并且炔之间的夹角为26(4)°。弱分子内芳香族π-π堆积发生。
{"title":"tert-Butyl 5-{2-[2-(N-ethynyl-4-methylbenzenesulfonamido)phenyl]ethynyl}furan-2-carboxylate","authors":"Benjamin Dassonneville , Heiner Detert , Dieter Schollmeyer","doi":"10.1107/S2414314625006558","DOIUrl":"10.1107/S2414314625006558","url":null,"abstract":"<div><div>In the title molecule, two essentially planar and nearly parallel branches are connected to the aniline unit and the angle between the alkynes amounts to 26 (4)°. Weak intramolecular aromatic π–π stacking occurs.</div></div><div><div>The crystal structure of an <em>o</em>,<em>N</em>-dialkynyltosylaniline, C<sub>26</sub>H<sub>23</sub>NO<sub>5</sub>S, is presented. Two essentially planar and nearly parallel branches are connected to the aniline unit and the angle between the alkynes amounts to 26 (4)°. Weak intramolecular aromatic π–π stacking occurs.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (375KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145017018","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 : 2025-08-01Epub Date: 2025-08-21DOI: 10.1107/S2414314625007114
Hans Reuter
In the solid, state diphenyltin(IV)-hydroxide-iodide-N,N′-dimethylpropylene-urea, Ph2Sn(OH) ·DMPU, consists of centrosymmetric dimers exhibiting the characteristic structural features of diorganotin(IV)-hydroxide-halides.
The title compound, di-μ-hydroxido-bis[iodidodiphenyltin(IV)]–1,3-dimethylimidazolidin-2-one (1/2), [Sn(C6H5)2I(OH)]·2C6H12N2O, represents only the second example in the dimeric diorganotin(IV)-hydroxide-halide solvates [R2Sn(OH)Hal]2·2BB with Hal = I. As is usual for this class of compound, dimerization takes place via the oxygen atoms of the hydroxyl groups and leads to a planar, centrosymmetric, four-membered Sn—O ring of rhomboidal shape whose Sn—O distances [2.024 (2)/2.174 (2) Å] are determined by the position (axial or equatorial) of the oxygen atom on the respective trigonal–pyramidal coordinated tin atom while the bond angles are acute [70.74 (8)°] at the tin atoms and obtuse [109.26 (8)°] at the oxygen atoms.
{"title":"Di-μ-hydroxido-bis[iodidodiphenyltin(IV)]–1,3-dimethylimidazolidin-2-one (1/2)","authors":"Hans Reuter","doi":"10.1107/S2414314625007114","DOIUrl":"10.1107/S2414314625007114","url":null,"abstract":"<div><div>In the solid, state diphenyltin(IV)-hydroxide-iodide-<em>N</em>,<em>N</em>′-dimethylpropylene-urea, Ph<sub>2</sub>Sn(OH) ·DMPU, consists of centrosymmetric dimers exhibiting the characteristic structural features of diorganotin(IV)-hydroxide-halides.</div></div><div><div>The title compound, di-μ-hydroxido-bis[iodidodiphenyltin(IV)]–1,3-dimethylimidazolidin-2-one (1/2), [Sn(C<sub>6</sub>H<sub>5</sub>)<sub>2</sub>I(OH)]·2C<sub>6</sub>H<sub>12</sub>N<sub>2</sub>O, represents only the second example in the dimeric diorganotin(IV)-hydroxide-halide solvates [<em>R</em><sub>2</sub>Sn(OH)<em>Hal</em>]<sub>2</sub>·2<em>BB</em> with <em>Hal</em> = I. As is usual for this class of compound, dimerization takes place <em>via</em> the oxygen atoms of the hydroxyl groups and leads to a planar, centrosymmetric, four-membered Sn—O ring of rhomboidal shape whose Sn—O distances [2.024 (2)/2.174 (2) Å] are determined by the position (<em>axial</em> or <em>equatorial</em>) of the oxygen atom on the respective trigonal–pyramidal coordinated tin atom while the bond angles are acute [70.74 (8)°] at the tin atoms and obtuse [109.26 (8)°] at the oxygen atoms.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (342KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145017062","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 : 2025-08-01Epub Date: 2025-08-05DOI: 10.1107/S2414314625006364
Eric Bosch
The the title compound, isolated after a Sonogashira coupling reaction, crystallizes in the monoclinic space group C2/c.
The title palladium complex, [Pd(C6H3N2)2(C18H15P)2], was isolated as an impurity that co-eluted with the organic product of a palladium-catalyzed Sonogashira coupling. It crystallizes in the monoclinic space group C2/c with one half of the complex in the asymmetric unit. The palladium atom (site symmetry
) has a square-planar geometry with trans phosphine ligands. The P—Pd—C angle is 95.19 (9)°.
{"title":"trans-Bis[2-(pyrimidin-2-yl)ethynyl]bis(triphenylphosphine)palladium","authors":"Eric Bosch","doi":"10.1107/S2414314625006364","DOIUrl":"10.1107/S2414314625006364","url":null,"abstract":"<div><div>The the title compound, isolated after a Sonogashira coupling reaction, crystallizes in the monoclinic space group <em>C</em>2/<em>c</em>.</div></div><div><div>The title palladium complex, [Pd(C<sub>6</sub>H<sub>3</sub>N<sub>2</sub>)<sub>2</sub>(C<sub>18</sub>H<sub>15</sub>P)<sub>2</sub>], was isolated as an impurity that co-eluted with the organic product of a palladium-catalyzed Sonogashira coupling. It crystallizes in the monoclinic space group <em>C</em>2/<em>c</em> with one half of the complex in the asymmetric unit. The palladium atom (site symmetry <blockquote><div><figure><img></figure></div></blockquote>) has a square-planar geometry with <em>trans</em> phosphine ligands. The P—Pd—C angle is 95.19 (9)°.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (287KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145017084","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 : 2025-08-01Epub Date: 2025-08-19DOI: 10.1107/S2414314625007291
Junhui Li , Changzeng Fan , Bin Wen , Lifeng Zhang
Cubic Mg44.29Ru7 is related to the previously reported Mg43.83Ru7.17 to which it shows differences relative to some occupancies of the Ru and Mg sites,
A cubic phase with composition Mg44.29Ru7 (tetratetracontamagnesium heptaruthenium) was obtained during high-pressure sintering of a mixture with an initial chemical composition of MgRuB. Mg44.29Ru7 has space-group symmetry F43m and adopts the Mg29 – xPt4 + y type of structure, which is categorized as one of the two structural types identified in complex A6B compounds.
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将初始化学成分为MgRuB的混合物进行高压烧结，得到了组成为Mg44.29Ru7（四-四-七-四污染镁-钌）的立方相。Mg44.29Ru7具有空间群对称F43m，结构为Mg29 - x Pt4 + y型，属于在配合物a6b化合物中发现的两种结构类型之一。
{"title":"Mg44.29Ru7","authors":"Junhui Li , Changzeng Fan , Bin Wen , Lifeng Zhang","doi":"10.1107/S2414314625007291","DOIUrl":"10.1107/S2414314625007291","url":null,"abstract":"<div><div>Cubic Mg<sub>44.29</sub>Ru<sub>7</sub> is related to the previously reported Mg<sub>43.83</sub>Ru<sub>7.17</sub> to which it shows differences relative to some occupancies of the Ru and Mg sites,</div></div><div><div>A cubic phase with composition Mg<sub>44.29</sub>Ru<sub>7</sub> (tetratetracontamagnesium heptaruthenium) was obtained during high-pressure sintering of a mixture with an initial chemical composition of MgRuB. Mg<sub>44.29</sub>Ru<sub>7</sub> has space-group symmetry <em>F</em>43<em>m</em> and adopts the Mg<sub>29 – <em>x</em></sub>Pt<sub>4 + <em>y</em></sub> type of structure, which is categorized as one of the two structural types identified in complex <em>A</em><sub>6</sub><em>B</em> compounds.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (236KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145017097","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 : 2025-08-01Epub Date: 2025-08-15DOI: 10.1107/S2414314625007205
Firudin I. Guseinov , Tuncer Hökelek , Elena V. Shuvalova , Aida I. Samigullina , Nizami A. Ekberov , Khudayar I. Hasanov , Mohammed Hadi Al-Douh
Two crystallographically independent planar molecules are present in the title compound that differ slightly in some of the bond angles.
The asymmetric unit of the title compound, C3H4N4O2, contains two coplanar molecules (A and B) completely located on mirror planes. In the crystal, N—H⋯O, N—H⋯N, C—H⋯O and C—H⋯N hydrogen bonds link the molecules into sheets parallel to (010). There are neither significant π–π nor C—H⋯π(ring) interactions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packings of molecules A and B are from H⋯O/O⋯H (32.4% for A, 30.1% for B), H⋯N/N⋯H (28.2%, 31.5%) and H⋯H (12.3%, 8.0%) interactions.
{"title":"N-(4-Amino-1,2,5-oxadiazol-3-yl)formamide","authors":"Firudin I. Guseinov , Tuncer Hökelek , Elena V. Shuvalova , Aida I. Samigullina , Nizami A. Ekberov , Khudayar I. Hasanov , Mohammed Hadi Al-Douh","doi":"10.1107/S2414314625007205","DOIUrl":"10.1107/S2414314625007205","url":null,"abstract":"<div><div>Two crystallographically independent planar molecules are present in the title compound that differ slightly in some of the bond angles.</div></div><div><div>The asymmetric unit of the title compound, C<sub>3</sub>H<sub>4</sub>N<sub>4</sub>O<sub>2</sub>, contains two coplanar molecules (<em>A</em> and <em>B</em>) completely located on mirror planes. In the crystal, N—H⋯O, N—H⋯N, C—H⋯O and C—H⋯N hydrogen bonds link the molecules into sheets parallel to (010). There are neither significant π–π nor C—H⋯π(ring) interactions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packings of molecules <em>A</em> and <em>B</em> are from H⋯O/O⋯H (32.4% for <em>A</em>, 30.1% for <em>B</em>), H⋯N/N⋯H (28.2%, 31.5%) and H⋯H (12.3%, 8.0%) interactions.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (328KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145017070","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 : 2025-08-01Epub Date: 2025-08-19DOI: 10.1107/S2414314625007345
Valentin Bationo , Abel Landry Tebily , Akoun Abou , Charles Bavouma Sombié , Rasmané Semdé , Abdoulaye Djandé
In the title compound, the dihedral angle between the coumarin ring system and the phenyl ring is 63.46 (5)°. In the crystal, the molecules are linked by weak C—H⋯O hydrogen bonds and aromatic π–π stacking interactions
In the title compound, C18H14O4, the dihedral angle between the coumarin moiety and the phenyl fragment is 63.46 (5)°. In the crystal, the molecules are linked by weak C—H⋯O hydrogen bonds and aromatic π–π stacking interactions. A short C=O⋯π [O⋯π = 3.2667 (10) Å] contact is also observed.
{"title":"2-Oxo-2H-chromen-4-yl 4-ethylbenzoate","authors":"Valentin Bationo , Abel Landry Tebily , Akoun Abou , Charles Bavouma Sombié , Rasmané Semdé , Abdoulaye Djandé","doi":"10.1107/S2414314625007345","DOIUrl":"10.1107/S2414314625007345","url":null,"abstract":"<div><div>In the title compound, the dihedral angle between the coumarin ring system and the phenyl ring is 63.46 (5)°. In the crystal, the molecules are linked by weak C—H⋯O hydrogen bonds and aromatic π–π stacking interactions</div></div><div><div>In the title compound, C<sub>18</sub>H<sub>14</sub>O<sub>4</sub>, the dihedral angle between the coumarin moiety and the phenyl fragment is 63.46 (5)°. In the crystal, the molecules are linked by weak C—H⋯O hydrogen bonds and aromatic π–π stacking interactions. A short C=O⋯π [O⋯π = 3.2667 (10) Å] contact is also observed.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (175KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145017056","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 l-leucinium cations in the title compound adopt extended conformations that maximize the separation between the methyl groups [–CH(CH3)2] and the polar NH3+ and COOH groups.
The title compound, (C6H14NO2)2[SnCl6]·2H2O, features l-leucinium cations adopting extended conformations, which maximizes the separation between the methyl groups [–CH(CH3)2] and the polar NH3+ and COOH moieties. Additionally, an intramolecular hydrogen bond between the ammonium (NH3+) group and the carboxyl group induces a slight reduction in the C—C—N bond angles, with an average value of 106.5°, compared to the ideal tetrahedral angle of 109.5°. The NH3+ group is nearly coplanar with the C—C—C—C carbon chain in both fragments, whereas the carboxyl (COOH) group and the methyl group at the C5 position deviate significantly from this plane. The octahedral complex anion is close to regular. In the crystal, an extensive network of hydrogen bonds links the components into a three-dimensional network.
{"title":"Bis(l-leucinium) hexachloridostannate(IV) dihydrate","authors":"Rochdi Ghallab , Amina Kemmouche , Mehdi Boutebdja , Stéphane Golhen","doi":"10.1107/S2414314625006765","DOIUrl":"10.1107/S2414314625006765","url":null,"abstract":"<div><div>The <span>l</span>-leucinium cations in the title compound adopt extended conformations that maximize the separation between the methyl groups [–CH(CH<sub>3</sub>)<sub>2</sub>] and the polar NH<sub>3</sub><sup>+</sup> and COOH groups.</div></div><div><div>The title compound, (C<sub>6</sub>H<sub>14</sub>NO<sub>2</sub>)<sub>2</sub>[SnCl<sub>6</sub>]·2H<sub>2</sub>O, features <span>l</span>-leucinium cations adopting extended conformations, which maximizes the separation between the methyl groups [–CH(CH<sub>3</sub>)<sub>2</sub>] and the polar NH<sub>3</sub><sup>+</sup> and COOH moieties. Additionally, an intramolecular hydrogen bond between the ammonium (NH<sub>3</sub><sup>+</sup>) group and the carboxyl group induces a slight reduction in the C—C—N bond angles, with an average value of 106.5°, compared to the ideal tetrahedral angle of 109.5°. The NH<sub>3</sub><sup>+</sup> group is nearly coplanar with the C—C—C—C carbon chain in both fragments, whereas the carboxyl (COOH) group and the methyl group at the C5 position deviate significantly from this plane. The octahedral complex anion is close to regular. In the crystal, an extensive network of hydrogen bonds links the components into a three-dimensional network.<blockquote><div><span><figure><span><img><ol><li><span><span>Download: <span>Download high-res image (240KB)</span></span></span></li><li><span><span>Download: <span>Download full-size image</span></span></span></li></ol></span></figure></span></div></blockquote></div></div>","PeriodicalId":94324,"journal":{"name":"IUCrData","volume":"10 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145017089","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}
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