Information card for entry 2226759

Structure parameters

• Chemical name: 9-hydroxy-1,5,5-trimethyl-1,8-epidioxyspiro[5.5]decan-2-one
• Formula: C14 H22 O4
• Calculated formula: C14 H22 O4
• SMILES: C1[C@H]2[C@@H](CC[C@@]31[C@](C(=O)CCC3(C)C)(C)OO2)O
• Title of publication: 3-Hydroxy-8-oxo-3-nor-methylchamigrane-2,7-peroxide
• Authors of publication: Liu, Dongze
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1875
• a: 7.3138 ± 0.0004 Å
• b: 12.4206 ± 0.0007 Å
• c: 13.9408 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1266.41 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes