Information card for entry 2005331

Structure parameters

• Chemical name: [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile
• Formula: C12 H10 N2 O
• Calculated formula: C12 H10 N2 O
• SMILES: o1nc(c2ccc(cc2)C)cc1CC#N
• Title of publication: [3-(4-Methylphenyl)-5-isoxazolyl]acetonitrile
• Authors of publication: Kumar, N.; Mukherjee, S.; Parmar, V. S.; Errington, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2294 - 2296
• a: 11.609 ± 0.008 Å
• b: 5.717 ± 0.003 Å
• c: 15.293 ± 0.008 Å
• α: 90°
• β: 92.63 ± 0.05°
• γ: 90°
• Cell volume: 1013.9 ± 1 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 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: 0.0588
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections: 0.1532
• Weighted residual factors for significantly intense reflections: 0.1398
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No