Information card for entry 2208570

Structure parameters

• Chemical name: [3-(4-Chlorophenyl)isoxazol-5-yl]methanol
• Formula: C10 H8 Cl N O2
• Calculated formula: C10 H8 Cl N O2
• SMILES: Clc1ccc(cc1)c1noc(c1)CO
• Title of publication: [3-(4-Chlorophenyl)isoxazol-5-yl]methanol
• Authors of publication: Li-Da Tang; Da-Tong Zhang; Fang-Gang Sun; Gui-Yun Duan; Jian-Wu Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1298 - o1299
• a: 12.968 ± 0.003 Å
• b: 9.622 ± 0.002 Å
• c: 7.8091 ± 0.0017 Å
• α: 90°
• β: 97.45 ± 0.003°
• γ: 90°
• Cell volume: 966.2 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0539
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes