Information card for entry 2214159

Structure parameters

• Chemical name: 2-(Benzylsulfanyl)-4-phenyl-3<i>H</i>-1,5-benzodiazepine
• Formula: C22 H18 N2 S
• Calculated formula: C22 H18 N2 S
• SMILES: S(C1=Nc2ccccc2N=C(C1)c1ccccc1)Cc1ccccc1
• Title of publication: 2-(Benzylsulfanyl)-4-phenyl-3<i>H</i>-1,5-benzodiazepine
• Authors of publication: Doubia, Mohamadou Lamine; Bouhfid, Rachid; Ahabchane, Noureddine Hamou; Essassi, El Mokhtar; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3305 - o3305
• a: 8.9633 ± 0.0002 Å
• b: 8.4904 ± 0.0002 Å
• c: 23.1997 ± 0.0005 Å
• α: 90°
• β: 92.206 ± 0.001°
• γ: 90°
• Cell volume: 1764.24 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes