Information card for entry 2231232

Structure parameters

• Chemical name: 6-(4-Chlorophenyl)-2-(4-methoxyphenyl)-6,7-dihydro-4<i>H</i>- pyrazolo[5,1-<i>c</i>][1,4]oxazine
• Formula: C19 H17 Cl N2 O2
• Calculated formula: C19 H17 Cl N2 O2
• SMILES: Clc1ccc(C2OCc3n(nc(c4ccc(OC)cc4)c3)C2)cc1
• Title of publication: 6-(4-Chlorophenyl)-2-(4-methoxyphenyl)-6,7-dihydro-4<i>H</i>-pyrazolo[5,1-<i>c</i>][1,4]oxazine
• Authors of publication: Zheng, Liang-Wen; Zhao, Bao-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1949
• a: 6.08 ± 0.0008 Å
• b: 34.224 ± 0.005 Å
• c: 8.1217 ± 0.0011 Å
• α: 90°
• β: 91.186 ± 0.003°
• γ: 90°
• Cell volume: 1689.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1015
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes