Information card for entry 4109614

Structure parameters

• Common name: frojh01
• Formula: C21 H26 O6
• Calculated formula: C21 H26 O6
• SMILES: O=C1C2(C(C(=C1C(=O)OC)c1c(OC)cc(OC)cc1OC)C)CCCC2
• 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: 6.947 ± 0.0012 Å
• b: 9.8537 ± 0.0017 Å
• c: 14.9 ± 0.003 Å
• α: 75.203 ± 0.002°
• β: 89.945 ± 0.002°
• γ: 78.979 ± 0.002°
• Cell volume: 966.7 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No