Information card for entry 2241510

Structure parameters

• Chemical name: (<i>Z</i>)-7,8-Dichloro-4-(2-oxopropylidene)-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Formula: C12 H10 Cl2 N2 O2
• Calculated formula: C12 H10 Cl2 N2 O2
• SMILES: c1(c(cc2c(c1)NC(=C\C(=O)C)/CC(=O)N2)Cl)Cl
• Title of publication: Crystal structure of (<i>Z</i>)-7,8-dichloro-4-(2-oxopropylidene)-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Authors of publication: Lahmidi, Sanae; Essaghouani, Abdelhanine; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1059 - o1060
• a: 7.6789 ± 0.0004 Å
• b: 13.2199 ± 0.0006 Å
• c: 12.4129 ± 0.0007 Å
• α: 90°
• β: 102.561 ± 0.003°
• γ: 90°
• Cell volume: 1229.93 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes