Information card for entry 2240512

Structure parameters

• Common name: Berkeleydione
• Chemical name: (5a<i>S</i>,7<i>R</i>,9<i>S</i>,11<i>R</i>,11a<i>S</i>)-Methyl 9-hydroxy-1,1,5,7,9,11a-hexamethyl-14-methylidene-3,8,10-trioxo-1,3,4,5a,6,7,8,9,10,11,11a,12-dodecahydro-7,11-methanocycloocta[4,5]cyclohepta[1,2-<i>c</i>]pyran-11-carboxylate
• Formula: C26 H32 O7
• Calculated formula: C26 H32 O7
• SMILES: O=C1OC(C2=CC[C@]3([C@H](C(=C2C1)C)C[C@]1(C(=O)[C@](O)(C(=O)[C@]3(C(=O)OC)C1=C)C)C)C)(C)C
• Title of publication: Redetermination and absolute configuration of berkeleydione
• Authors of publication: Stierle, Andrea; Stierle, Donald; Decato, Daniel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: o248
• a: 9.1832 ± 0.0006 Å
• b: 14.5805 ± 0.0009 Å
• c: 17.5148 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2345.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0369
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes