Information card for entry 8103125

Structure parameters

• Formula: C16 H11 N3 O3
• Calculated formula: C16 H11 N3 O3
• SMILES: O=C(/C=C/c1cccc(N(=O)=O)c1)c1[nH]c2ccccc2n1
• Title of publication: Crystal structure of 1-(1H-benzimidazol-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one, C16H11N3O3
• Authors of publication: Yvon Bibila Mayaya Bisseyou; Benoît Guillot; Drissa Sissouma; Claude Lecomte; Jules Tenon Abodou
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 1
• Pages of publication: 126
• a: 9.3959 ± 0.0002 Å
• b: 5.7085 ± 0.0001 Å
• c: 24.8921 ± 0.0007 Å
• α: 90°
• β: 96.885 ± 0.001°
• γ: 90°
• Cell volume: 1325.5 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections: 0.1633
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4341
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No