Information card for entry 4022915

Structure parameters

• Formula: C29 H39 Br O3
• Calculated formula: C29 H39 Br O3
• SMILES: Brc1ccc(C[C@@]23C(=CC(=O)[C@@](C([C@@H](C2)CC=C(C)C)(C)C)([C@H]3O)CC=C(C)C)OC)cc1
• Title of publication: Kinetic Resolution in a Bridgehead Lithiation Mediated by a Chiral Bis-lithium Amide: Assignment of the Absolute Configuration of Clusianone
• Authors of publication: Vincent Rodeschini; Nigel S. Simpkins; Claire Wilson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4265 - 4267
• a: 10.5116 ± 0.0009 Å
• b: 11.2613 ± 0.001 Å
• c: 19.5145 ± 0.0018 Å
• α: 78.166 ± 0.001°
• β: 82.396 ± 0.001°
• γ: 64.257 ± 0.001°
• Cell volume: 2034.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No