Information card for entry 2232696

Structure parameters

• Chemical name: <i>N</i>-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide monohydrate
• Formula: C11 H10 Cl2 N2 O3
• Calculated formula: C11 H10 Cl2 N2 O3
• SMILES: Clc1cccc(Cl)c1NC(=O)c1c(onc1)C.O
• Title of publication: <i>N</i>-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide monohydrate
• Authors of publication: Wang, De-Cai; Huang, Liang-Cheng; Liu, Hua-Quan; Peng, Yu-Ran; Song, Jun-Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3207
• a: 12.047 ± 0.002 Å
• b: 8.229 ± 0.0016 Å
• c: 13.086 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1297.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes