Information card for entry 2239088

Structure parameters

• Chemical name: (<i>E</i>)-3-[(Dimethylamino)methylidene]-4-phenyl-1-(prop-2-ynyl)-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Formula: C21 H19 N3 O
• Calculated formula: C21 H19 N3 O
• SMILES: C#CCN1C(=O)/C(=C/N(C)C)C(=Nc2c1cccc2)c1ccccc1
• Title of publication: (<i>E</i>)-3-[(Dimethylamino)methylidene]-4-phenyl-1-(prop-2-ynyl)-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Authors of publication: Loughzail, Mohamed; Baouid, Abdesselam; Almeida Paz, Filipe A.; Cavaleiro, José A. S.; Soumhi, El Hassane
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o32
• a: 12.8122 ± 0.001 Å
• b: 13.9317 ± 0.0012 Å
• c: 19.7795 ± 0.0014 Å
• α: 90°
• β: 94.647 ± 0.003°
• γ: 90°
• Cell volume: 3519 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes