Information card for entry 2000494

Structure parameters

• Formula: C15 H22 O5
• Calculated formula: C15 H22 O5
• SMILES: O1[C@@H]2CC[C@@H](OC(=O)C)[C@]3([C@]12CC1(OCCO1)CC3)C.O1[C@H]2CC[C@H](OC(=O)C)[C@@]3([C@@]12CC1(OCCO1)CC3)C
• Title of publication: Structure of an intermediate in the synthesis of corymbolone
• Authors of publication: Castellano, E. E.; Zukerman-Schpector, J.; Ferraz, H. M. C.; de Souza, A. J. C.; Tenius, B. S. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 11
• Pages of publication: 2080 - 2082
• a: 10.046 ± 0.002 Å
• b: 12.365 ± 0.002 Å
• c: 12.065 ± 0.002 Å
• α: 90°
• β: 111.6 ± 0.02°
• γ: 90°
• Cell volume: 1393.5 ± 0.5 ų
• Cell temperature: 292 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.062
• Goodness-of-fit parameter for significantly intense reflections: 1.3
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No