Information card for entry 2205501

Structure parameters

• Formula: C30 H31 Cl N2 O4
• Calculated formula: C30 H31 Cl N2 O4
• SMILES: Clc1ccc([C@H](Nc2ccccc2OC)[C@H](C)C(=O)N2C(=O)c3ccccc3OC32CCCCC3)cc1.Clc1ccc([C@@H](Nc2ccccc2OC)[C@@H](C)C(=O)N2C(=O)c3ccccc3OC32CCCCC3)cc1
• Title of publication: 3-[(2<i>R</i>*,3<i>S</i>*)-3-(4-Chlorophenyl)-3-(2-methoxyanilino)-2-methylpropionyl]spiro[2<i>H</i>-1,3-benzoxazine-2,1'-cyclohexan]-4(3<i>H</i>)-one
• Authors of publication: Shan-Zhong Jian; Jian-Ming Gu; Yan-Guang Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o814 - o815
• a: 14.7792 ± 0.0003 Å
• b: 16.739 ± 0.0002 Å
• c: 14.692 ± 0.0003 Å
• α: 90°
• β: 132.09 ± 0.0005°
• γ: 90°
• Cell volume: 2697.24 ± 0.09 ų
• Cell temperature: 293 ± 1 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 significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes