Information card for entry 2223714

Structure parameters

• Chemical name: 5-Methyl-3-[1-(2-pyridylmethyl)-1<i>H</i>-benzimidazol-2-ylmethyl]isoxazole
• Formula: C18 H16 N4 O
• Calculated formula: C18 H16 N4 O
• SMILES: o1nc(cc1C)Cc1nc2ccccc2n1Cc1ncccc1
• Title of publication: 5-Methyl-3-[1-(2-pyridylmethyl)-1<i>H</i>-benzimidazol-2-ylmethyl]isoxazole
• Authors of publication: Doumbia, Mohamadou Lamine; Bouhfid, Rachid; Essassi, El Mokhtar; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2714 - o2715
• a: 11.0761 ± 0.0002 Å
• b: 8.6535 ± 0.0001 Å
• c: 16.592 ± 0.0003 Å
• α: 90°
• β: 103.136 ± 0.001°
• γ: 90°
• Cell volume: 1548.68 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0678
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes