Information card for entry 4107035

Structure parameters

• Formula: C12 H18 O5
• Calculated formula: C12 H18 O5
• SMILES: O1C(=O)C[C@@H]2[C@@H]([C@H](O[C@H]12)OC(=O)C)C(C)(C)C
• Title of publication: Divergent Synthesis and Chemical Reactivity of Bicyclic Lactone Fragments of Complex Rearranged Spongian Diterpenes
• Authors of publication: Martin J. Schnermann; Christopher M. Beaudry; Nathan E. Genung; Stephen M. Canham; Nicholas L. Untiedt; Breanne D. W. Karanikolas; Christine Sütterlin; Larry E. Overman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 17494 - 17503
• a: 10.0994 ± 0.0007 Å
• b: 13.1141 ± 0.0009 Å
• c: 18.8097 ± 0.0013 Å
• α: 90°
• β: 93.723 ± 0.0008°
• γ: 90°
• Cell volume: 2486 ± 0.3 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No