Information card for entry 1542318

Structure parameters

• Formula: C20 H32 O2
• Calculated formula: C20 H32 O2
• SMILES: [C@@H]12C[C@@H]3C(=C)[C@H](CC[C@]3(CC[C@@]3([C@](CC1)(C)O3)C2(C)C)C)O
• Title of publication: Accessing low-oxidation state taxanes: is taxadiene-4(5)-epoxide on the taxol biosynthetic pathway?
• Authors of publication: Barton, Naomi A.; Marsh, Benjamin J.; Lewis, William; Narraidoo, Nathalie; Seymour, Graham B.; Fray, Rupert; Hayes, Christopher J.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 3102
• a: 11.1378 ± 0.0003 Å
• b: 11.3745 ± 0.0002 Å
• c: 13.5667 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1718.72 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0397
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No