Information card for entry 2226384

Structure parameters

• Chemical name: 1,5-Dimethyl-3-propargyl-1<i>H</i>-1,5-benzodiazepine- 2,4(3<i>H</i>,5<i>H</i>)-dione
• Formula: C14 H14 N2 O2
• Calculated formula: C14 H14 N2 O2
• SMILES: CN1C(=O)C(CC#C)C(=O)N(c2c1cccc2)C
• Title of publication: 1,5-Dimethyl-3-propargyl-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dione
• Authors of publication: Dardouri, Rachid; Ouazzani Chahdi, F.; Saffon, Natalie; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1797
• a: 16.0768 ± 0.0003 Å
• b: 17.1087 ± 0.0003 Å
• c: 8.953 ± 0.0002 Å
• α: 90°
• β: 93.701 ± 0.001°
• γ: 90°
• Cell volume: 2457.42 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes