Information card for entry 2239040

Structure parameters

• Chemical name: (<i>E</i>)-3-[(Dimethylamino)methylidene]-4-phenyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Formula: C18 H17 N3 O
• Calculated formula: C18 H17 N3 O
• SMILES: O=C1Nc2ccccc2N=C(/C1=C\N(C)C)c1ccccc1
• Title of publication: (<i>E</i>)-3-[(Dimethylamino)methylidene]-4-phenyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Authors of publication: Loughzail, Mohamed; Baouid, Abdesselam; Fernandes, José A.; Driss, Mohamed; Soumhi, El Hassane
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o126
• a: 11.281 ± 0.002 Å
• b: 14.005 ± 0.004 Å
• c: 20.124 ± 0.003 Å
• α: 90°
• β: 95.97 ± 0.01°
• γ: 90°
• Cell volume: 3162.2 ± 1.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.1227
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes