Information card for entry 1508165

Structure parameters

• Formula: C19 H28 O2
• Calculated formula: C19 H28 O2
• SMILES: O=C1[C@@H]2C(=O)[C@H]3CC=C(C)[C@@H](CC[C@]2(C)CCC1)C3(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: 7.7453 ± 0.0004 Å
• b: 10.3009 ± 0.0006 Å
• c: 9.7366 ± 0.0005 Å
• α: 90°
• β: 94.175 ± 0.002°
• γ: 90°
• Cell volume: 774.76 ± 0.07 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: 0.0422
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No