Information card for entry 2223211

Structure parameters

• Chemical name: 1-Benzyl-3-[(dimethylamino)methylene]-4-phenyl-1<i>H</i>- 1,4-benzodiazepin-2(3<i>H</i>)-one
• Formula: C25 H23 N3 O
• Calculated formula: C25 H23 N3 O
• SMILES: CN(/C=c1\c(nc2c(n(c1=O)Cc1ccccc1)cccc2)c1ccccc1)C
• Title of publication: 1-Benzyl-3-[(dimethylamino)methylene]-4-phenyl-1<i>H</i>-1,4-benzodiazepin-2(3<i>H</i>)-one
• Authors of publication: Zemama, Redwan Mohamed; Amari, Ibtissam; Bouhfid, Rachid; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2160
• a: 8.9733 ± 0.0003 Å
• b: 26.3103 ± 0.0007 Å
• c: 9.9312 ± 0.0003 Å
• α: 90°
• β: 115.644 ± 0.001°
• γ: 90°
• Cell volume: 2113.71 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.118
• 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