Information card for entry 2242084

Structure parameters

• Chemical name: Ethyl 5-phenylisoxazole-3-carboxylate
• Formula: C12 H11 N O3
• Calculated formula: C12 H11 N O3
• SMILES: o1nc(C(=O)OCC)cc1c1ccccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of ethyl 5-phenylisoxazole-3-carboxylate
• Authors of publication: Shaik, Althaf; Kirubakaran, Sivapriya; Thiruvenkatam, Vijay
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 531 - 534
• a: 5.4447 ± 0.0007 Å
• b: 17.18 ± 0.002 Å
• c: 11.7603 ± 0.0019 Å
• α: 90°
• β: 94.508 ± 0.005°
• γ: 90°
• Cell volume: 1096.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1108
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes