Information card for entry 2214160

Structure parameters

• Chemical name: 4-Phenyl-2-(2-pyridylmethylsulfanyl)-3<i>H</i>-1,5-benzodiazepine
• Formula: C21 H17 N3 S
• Calculated formula: C21 H17 N3 S
• SMILES: S(C1=Nc2ccccc2N=C(C1)c1ccccc1)Cc1ncccc1
• Title of publication: 4-Phenyl-2-(2-pyridylmethylsulfanyl)-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: o3306 - o3306
• a: 14.2995 ± 0.0003 Å
• b: 8.7004 ± 0.0002 Å
• c: 14.3851 ± 0.0004 Å
• α: 90°
• β: 103.337 ± 0.001°
• γ: 90°
• Cell volume: 1741.4 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes