Information card for entry 2238473

Structure parameters

• Chemical name: 3-Benzyl-1-{[3-(4-chlorophenyl)isoxazol-5-yl]methyl}-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
• Formula: C24 H18 Cl N3 O2
• Calculated formula: C24 H18 Cl N3 O2
• SMILES: Clc1ccc(cc1)c1noc(c1)CN1C(=O)N(c2c1cccc2)Cc1ccccc1
• Title of publication: 3-Benzyl-1-{[3-(4-chlorophenyl)isoxazol-5-yl]methyl}-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
• Authors of publication: Kandri Rodi, Youssef; Haoudi, Amal; Capet, Frédéric; Rolando, Christian; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1451
• a: 8.5427 ± 0.0002 Å
• b: 9.829 ± 0.0002 Å
• c: 13.2658 ± 0.0003 Å
• α: 81.133 ± 0.001°
• β: 78.763 ± 0.001°
• γ: 64.343 ± 0.001°
• Cell volume: 981.73 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes