Information card for entry 4116003

Structure parameters

• Chemical name: (3R,6S,7R,10S,11R,14S,15R,18S,19R,22S)-2,23-bis(4'-bromobenzoyloxy)-2,6,10,1 5,19,23-hexamethyl-3,7,11,15,19-penta(oxacyclopentyl)tetracosane
• Formula: C44 H58 Br2 O9
• Calculated formula: C44 H58 Br2 O9
• SMILES: Brc1ccc(C(=O)OC([C@H]2O[C@](CC2)([C@H]2O[C@](CC2)([C@H]2O[C@H](CC2)[C@]2(O[C@H](CC2)[C@]2(O[C@H](CC2)C(OC(=O)c2ccc(Br)cc2)(C)C)C)C)C)C)(C)C)cc1
• Title of publication: Simple Total Synthesis of the Pentacyclic Cs-Symmetric Structure Attributed to the Squalenoid Glabrescol and Three Cs-Symmetric Diastereomers Compel Structural Revision
• Authors of publication: Zhaoming Xiong; E. J. Corey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 4831 - 4832
• a: 15.703 ± 0.01 Å
• b: 6.639 ± 0.003 Å
• c: 42.24 ± 0.03 Å
• α: 90°
• β: 100.25 ± 0.04°
• γ: 90°
• Cell volume: 4333 ± 5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• 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: 0.3532
• Residual factor for significantly intense reflections: 0.1159
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.2851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No