Information card for entry 1508164

Structure parameters

• Formula: C20 H30 O
• Calculated formula: C20 H30 O
• SMILES: O=C1[C@H]2C([C@H]([C@@H](C)CC2)CC[C@]2([C@H]1C(=CCC2)C)C)(C)C
• Title of publication: Scalable enantioselective total synthesis of taxanes.
• Authors of publication: Mendoza, Abraham; Ishihara, Yoshihiro; Baran, Phil S.
• Journal of publication: Nature chemistry
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 21 - 25
• a: 9.8261 ± 0.0002 Å
• b: 11.6102 ± 0.0002 Å
• c: 14.6754 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1674.21 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No