Information card for entry 4109615

Structure parameters

• Common name: frojh04
• Formula: C21 H24 O6
• Calculated formula: C21 H24 O6
• SMILES: O=C1C(=C([C@@H]([C@]21C=CCC2)C)c1c(OC)cc(OC)cc1OC)C(=O)OC.O=C1C(=C([C@H]([C@@]21C=CCC2)C)c1c(OC)cc(OC)cc1OC)C(=O)OC
• Title of publication: Development of a Nazarov Cyclization/Wagner-Meerwein Rearrangement Sequence for the Stereoselective Synthesis of Spirocycles
• Authors of publication: Jie Huang; Alison J. Frontier
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 8060 - 8061
• a: 15.7112 ± 0.0017 Å
• b: 10.68 ± 0.0012 Å
• c: 11.8647 ± 0.0013 Å
• α: 90°
• β: 110.342 ± 0.001°
• γ: 90°
• Cell volume: 1866.7 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No