Information card for entry 4121619

Structure parameters

• Formula: C22 H32 O4
• Calculated formula: C22 H32 O4
• SMILES: O=C1C=C([C@]2(O)C([C@H]1C[C@H]1C(=C)[C@H](OC(=O)C)CC[C@@]1(CC2)C)(C)C)C
• Title of publication: Two-phase synthesis of (-)-taxuyunnanine d.
• Authors of publication: Wilde, Nathan C.; Isomura, Minetaka; Mendoza, Abraham; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 13
• Pages of publication: 4909 - 4912
• a: 7.5652 ± 0.0013 Å
• b: 14.8496 ± 0.0019 Å
• c: 8.9503 ± 0.0015 Å
• α: 90°
• β: 100.665 ± 0.006°
• γ: 90°
• Cell volume: 988.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No