Information card for entry 2225773

Structure parameters

• Chemical name: 1-Benzyl-3-[(dimethylamino)methylene]-4-phenyl-1<i>H</i>-1,5-benzodiazepine- 2(3<i>H</i>)-thione
• Formula: C25 H23 N3 S
• Calculated formula: C25 H23 N3 S
• SMILES: CN(/C=C1\C(=Nc2c(N(C1=S)Cc1ccccc1)cccc2)c1ccccc1)C
• Title of publication: 1-Benzyl-3-[(dimethylamino)methylene]-4-phenyl-1<i>H</i>-1,5-benzodiazepine-2(3<i>H</i>)-thione
• Authors of publication: Ballo, Daouda; Bouhfid, Rachid; Zouihri, Hafid; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1019
• a: 26.474 ± 0.0008 Å
• b: 10.2366 ± 0.0002 Å
• c: 16.565 ± 0.0005 Å
• α: 90°
• β: 106.136 ± 0.001°
• γ: 90°
• Cell volume: 4312.3 ± 0.2 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: 0.0761
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes