Information card for entry 4123105

Structure parameters

• Formula: C19 H22 O5
• Calculated formula: C19 H22 O5
• SMILES: C1(=O)[C@@]23[C@]4(CO1)C(=O)C=CC([C@H]4O[C@@]12C(=O)[C@H]([C@@H](C1)CC3)C)(C)C.C1(=O)[C@]23[C@@]4(CO1)C(=O)C=CC([C@@H]4O[C@]12C(=O)[C@@H]([C@H](C1)CC3)C)(C)C
• Title of publication: Enantioselective Synthesis of (-)-Maoecrystal V by Enantiodetermining C-H Functionalization.
• Authors of publication: Lu, Ping; Mailyan, Artur; Gu, Zhenhua; Guptill, David; Wang, Hengbin; Davies, Huw M. L.; Zakarian, Armen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141211134508005
• a: 6.6033 ± 0.0014 Å
• b: 26.229 ± 0.006 Å
• c: 9.322 ± 0.002 Å
• α: 90°
• β: 95.63 ± 0.003°
• γ: 90°
• Cell volume: 1606.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0642
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 2.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No