Information card for entry 2230940

Structure parameters

• Chemical name: 5-Chloro-1-[(<i>E</i>)-3-(dimethylamino)acryloyl]-3-methyl-1<i>H</i>- benzimidazol-2(3<i>H</i>)-one‒6-chloro-1-[(<i>E</i>)- 3-(dimethylamino)acryloyl]-3-methyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one (4/1)
• Formula: C13 H14 Cl N3 O2
• Calculated formula: C13 H14 Cl N3 O2
• SMILES: CN(/C=C/C(=O)N1C(=O)N(c2c1ccc(c2)Cl)C)C
• Title of publication: 5-Chloro-1-[(<i>E</i>)-3-(dimethylamino)acryloyl]-3-methyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one‒6-chloro-1-[(<i>E</i>)-3-(dimethylamino)acryloyl]-3-methyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one (4/1)
• Authors of publication: Dardouri, Rachida; Rodi, Yousef Kandri; Saffon, Natalie; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1853
• a: 7.3145 ± 0.0002 Å
• b: 14.2903 ± 0.0003 Å
• c: 25.1512 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2628.96 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes