Information card for entry 2228498

Structure parameters

• Chemical name: 7-Chloro-1,5-dipropargyl-1<i>H</i>-1,5-benzodiazepine- 2,4(3<i>H</i>,5<i>H</i>)-dione
• Formula: C15 H11 Cl N2 O2
• Calculated formula: C15 H11 Cl N2 O2
• SMILES: Clc1cc2N(C(=O)CC(=O)N(c2cc1)CC#C)CC#C
• Title of publication: 7-Chloro-1,5-dipropargyl-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dione
• Authors of publication: Dardouri, Rachid; Kandri Rodi, Youssef; Saffon, Natalie; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3228
• a: 10.7755 ± 0.0003 Å
• b: 7.658 ± 0.0002 Å
• c: 16.7221 ± 0.0005 Å
• α: 90°
• β: 103.621 ± 0.001°
• γ: 90°
• Cell volume: 1341.08 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0742
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes