Information card for entry 2240486

Structure parameters

• Chemical name: (5'<i>S</i>,8'<i>S</i>)-3-(2,5-Dimethylphenyl)-8-methoxy-3-nitro-1-azaspiro[4.5]decane-2,4-dione
• Formula: C18 H22 N2 O5
• Calculated formula: C18 H22 N2 O5
• SMILES: O=N(=O)C1(c2c(ccc(c2)C)C)C(=O)C2(NC1=O)CCC(OC)CC2
• Title of publication: Crystal structure of (5'<i>S</i>,8'<i>S</i>)-3-(2,5-dimethylphenyl)-8-methoxy-3-nitro-1-azaspiro[4.5]decane-2,4-dione
• Authors of publication: Hu, Gao-Bo; Jiang, Da-Wei; Li, Jiang-Yan; Rao, Yan; Jiang, Li-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: o238 - o239
• a: 9.5707 ± 0.0009 Å
• b: 8.4181 ± 0.0007 Å
• c: 22.872 ± 0.0019 Å
• α: 90°
• β: 100.703 ± 0.008°
• γ: 90°
• Cell volume: 1810.7 ± 0.3 ų
• Cell temperature: 170.1 K
• Ambient diffraction temperature: 170.1 K
• Number of distinct elements: 4
• 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: 0.0662
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes