Information card for entry 2200483

Structure parameters

• Formula: C12 H11 N3 O
• Calculated formula: C12 H11 N3 O
• SMILES: o1nc(cc1C)Cc1[nH]c2ccccc2n1
• Title of publication: 2-[(5-Méthylisoxazol-3-yl)méthyl]benzimidazole
• Authors of publication: Attar, K. H.; El Azaoui, B.; Benchidmi, M.; Essassi, E. M.; Pierrot, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o809 - o810
• a: 9.5437 ± 0.0005 Å
• b: 11.8437 ± 0.0006 Å
• c: 10.1523 ± 0.0003 Å
• α: 90°
• β: 113.638 ± 0.003°
• γ: 90°
• Cell volume: 1051.26 ± 0.09 ų
• Cell temperature: 298 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: 0.046
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections: 1.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes