Information card for entry 2230368

Structure parameters

• Chemical name: 3,9-Dimethyl-3,9-bis(4-nitrophenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
• Formula: C21 H22 N2 O8
• Calculated formula: C21 H22 N2 O8
• SMILES: N(=O)(=O)c1ccc(cc1)C1(OCC2(CO1)COC(OC2)(C)c1ccc(N(=O)=O)cc1)C
• Title of publication: 3,9-Dimethyl-3,9-bis(4-nitrophenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
• Authors of publication: Sun, Xiaoqiang; Yu, Bin; Zhang, Xiuqin; Chao, Xuqiang; Chen, Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1319
• a: 7.4215 ± 0.0012 Å
• b: 11.879 ± 0.0018 Å
• c: 13.522 ± 0.003 Å
• α: 115.28 ± 0.004°
• β: 94.426 ± 0.004°
• γ: 103.444 ± 0.003°
• Cell volume: 1027.1 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes