Information card for entry 4130773

Structure parameters

• Common name: RR12-250-major
• Formula: C19 H24 O5
• Calculated formula: C19 H24 O5
• SMILES: O1[C@@H]2C(C)(C)C[C@H]3O[C@H]3[C@]32[C@@]24[C@@H]5O[C@]5(C)[C@H](CC4)C[C@@]12C(=O)OC3.O1[C@H]2C(C)(C)C[C@@H]3O[C@@H]3[C@@]32[C@]24[C@H]5O[C@@]5(C)[C@@H](CC4)C[C@]12C(=O)OC3
• Title of publication: 11-Step Total Synthesis of (-)-Maoecrystal V.
• Authors of publication: Cernijenko, Artiom; Risgaard, Rune; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 30
• Pages of publication: 9425 - 9428
• a: 17.606 ± 0.0005 Å
• b: 10.2852 ± 0.0003 Å
• c: 19.9102 ± 0.0006 Å
• α: 90°
• β: 116.176 ± 0.001°
• γ: 90°
• Cell volume: 3235.61 ± 0.17 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No