Information card for entry 2229129

Structure parameters

• Chemical name: 1,3-Diallyl-5-chloro-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
• Formula: C13 H13 Cl N2 O
• Calculated formula: C13 H13 Cl N2 O
• SMILES: Clc1cc2N(C(=O)N(c2cc1)CC=C)CC=C
• Title of publication: 1,3-Diallyl-5-chloro-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
• Authors of publication: Ouzidan, Younes; Kandri Rodi, Y.; Saffon, Natalie; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o520
• a: 7.8831 ± 0.0001 Å
• b: 15.2481 ± 0.0003 Å
• c: 10.3593 ± 0.0002 Å
• α: 90°
• β: 93.056 ± 0.001°
• γ: 90°
• Cell volume: 1243.44 ± 0.04 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes