Information card for entry 8103328

Structure parameters

• Formula: C18 H19 N O4
• Calculated formula: C18 H19 N O4
• SMILES: C12([C@](C[C@H]3CCCN23)(C(=O)OC)C)C(=O)c2ccccc2C1=O.C12([C@@](C[C@@H]3CCCN23)(C(=O)OC)C)C(=O)c2ccccc2C1=O
• Title of publication: Crystal structure of spiro[(indane-1,3-dione)-2,3'-(2'-methyl-2'-methyloxycarbonyl-hexahydro-1'H-pyrrolizine)], C18H19NO4
• Authors of publication: Fang Huang; Feng Zhang; Hongmei Xu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 225
• a: 10.204 ± 0.006 Å
• b: 14.888 ± 0.009 Å
• c: 10.75 ± 0.006 Å
• α: 90°
• β: 95.081 ± 0.006°
• γ: 90°
• Cell volume: 1626.7 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1459
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No