Information card for entry 2211117

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)isoxazole-5-carbaldehyde
• Formula: C10 H6 Cl N O2
• Calculated formula: C10 H6 Cl N O2
• SMILES: Clc1ccc(cc1)c1noc(c1)C=O
• Title of publication: 3-(4-Chlorophenyl)isoxazole-5-carbaldehyde
• Authors of publication: Da-Tong Zhang; Yi Ma; Nian-Qiu Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5213 - o5214
• a: 3.9531 ± 0.001 Å
• b: 9.337 ± 0.002 Å
• c: 25.228 ± 0.006 Å
• α: 90°
• β: 93.909 ± 0.004°
• γ: 90°
• Cell volume: 929 ± 0.4 ų
• Cell temperature: 298 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes