4-Phenyl-2,5,5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine-2-thione ethanol monosolvate
In the solvated title compound, C15H18N2S·C2H5OH, the seven-membered ring has a twisted envelope conformation and the cyclohexyl ring has a chair conformation. In the crystal, N—H...O and O—H...S hydrogen bonds as well as C—H...π(ring) interactions form helical chains in which the thione and solvent...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2018-09-01
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| Series: | IUCrData |
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| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2414314618012762 |
| _version_ | 1818913135045640192 |
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| author | Wedad Al Garadi Youssef Ramli Lhoussaine El Ghayati Mohamed El Hafi Ahmed Moussaif El Mokhtar Essassi Joel T. Mague |
| author_facet | Wedad Al Garadi Youssef Ramli Lhoussaine El Ghayati Mohamed El Hafi Ahmed Moussaif El Mokhtar Essassi Joel T. Mague |
| author_sort | Wedad Al Garadi |
| collection | DOAJ |
| description | In the solvated title compound, C15H18N2S·C2H5OH, the seven-membered ring has a twisted envelope conformation and the cyclohexyl ring has a chair conformation. In the crystal, N—H...O and O—H...S hydrogen bonds as well as C—H...π(ring) interactions form helical chains in which the thione and solvent ethanol molecules alternate. These chains are formed into layers parallel to (101) by inversion-related pairs of N—H...S hydrogen bonds. The ethanol solvent molecule is disordered over two sets of sites [occupancy ratio 0.880 (8): 0.120 (8)] with the oxygen atom in common. |
| first_indexed | 2024-12-19T23:25:40Z |
| format | Article |
| id | doaj.art-772b8a1bbdb041658ce613cc1e01f91f |
| institution | Directory Open Access Journal |
| issn | 2414-3146 |
| language | English |
| last_indexed | 2024-12-19T23:25:40Z |
| publishDate | 2018-09-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | IUCrData |
| spelling | doaj.art-772b8a1bbdb041658ce613cc1e01f91f2022-12-21T20:01:52ZengInternational Union of CrystallographyIUCrData2414-31462018-09-0139x18127610.1107/S2414314618012762hb42604-Phenyl-2,5,5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine-2-thione ethanol monosolvateWedad Al Garadi0Youssef Ramli1Lhoussaine El Ghayati2Mohamed El Hafi3Ahmed Moussaif4El Mokhtar Essassi5Joel T. Mague6Laboratoire de Chimie Organique Heterocyclique URAC 21, Av. Ibn Battouta, BP 1014, Faculté des Sciences, Université Mohammed V, Rabat, MoroccoLaboratory of Medicinal Chemistry, Drug Sciences Research Center, Faculty of Medicine and Pharmacy, Mohammed V University, Rabat, MoroccoLaboratoire de Chimie Organique Heterocyclique URAC 21, Av. Ibn Battouta, BP 1014, Faculté des Sciences, Université Mohammed V, Rabat, MoroccoLaboratoire de Chimie Organique Heterocyclique URAC 21, Av. Ibn Battouta, BP 1014, Faculté des Sciences, Université Mohammed V, Rabat, MoroccoNational Center of Energy Sciences and Nuclear Techniques, Rabat, MoroccoLaboratoire de Chimie Organique Heterocyclique URAC 21, Av. Ibn Battouta, BP 1014, Faculté des Sciences, Université Mohammed V, Rabat, MoroccoDepartment of Chemistry, Tulane University, New Orleans, LA 70118, USAIn the solvated title compound, C15H18N2S·C2H5OH, the seven-membered ring has a twisted envelope conformation and the cyclohexyl ring has a chair conformation. In the crystal, N—H...O and O—H...S hydrogen bonds as well as C—H...π(ring) interactions form helical chains in which the thione and solvent ethanol molecules alternate. These chains are formed into layers parallel to (101) by inversion-related pairs of N—H...S hydrogen bonds. The ethanol solvent molecule is disordered over two sets of sites [occupancy ratio 0.880 (8): 0.120 (8)] with the oxygen atom in common.http://scripts.iucr.org/cgi-bin/paper?S2414314618012762crystal structurehydrogen bondsbenzodiazepineC—H...π interactions |
| spellingShingle | Wedad Al Garadi Youssef Ramli Lhoussaine El Ghayati Mohamed El Hafi Ahmed Moussaif El Mokhtar Essassi Joel T. Mague 4-Phenyl-2,5,5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine-2-thione ethanol monosolvate IUCrData crystal structure hydrogen bonds benzodiazepine C—H...π interactions |
| title | 4-Phenyl-2,5,5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine-2-thione ethanol monosolvate |
| title_full | 4-Phenyl-2,5,5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine-2-thione ethanol monosolvate |
| title_fullStr | 4-Phenyl-2,5,5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine-2-thione ethanol monosolvate |
| title_full_unstemmed | 4-Phenyl-2,5,5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine-2-thione ethanol monosolvate |
| title_short | 4-Phenyl-2,5,5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine-2-thione ethanol monosolvate |
| title_sort | 4 phenyl 2 5 5a 6 7 8 9 9a hexahydro 1h 1 5 benzodiazepine 2 thione ethanol monosolvate |
| topic | crystal structure hydrogen bonds benzodiazepine C—H...π interactions |
| url | http://scripts.iucr.org/cgi-bin/paper?S2414314618012762 |
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