Information card for entry 1551961

Structure parameters

• Formula: C40 H42 O16
• Calculated formula: C40 H42 O16
• SMILES: [C@@H]1([C@]2(C(=C(CC1)OC)C(=O)c1c(O)c(c3c(cc4c(C(=O)C5=C(OC)CC[C@H]([C@]5(C(=O)OC)O4)OC(=O)CC)c3O)C)c(cc1O2)C)C(=O)OC)OC(=O)CC
• Title of publication: Atropselective syntheses of (-) and (+) rugulotrosin A utilizing point-to-axial chirality transfer
• Authors of publication: Tian Qin; Sarah L. Skraba-Joiner; Zeinab G. Khalil; Richard P. Johnson; Robert J. Capon; John A. Porco Jr
• Journal of publication: Nature Chemistry
• Year of publication: 2015
• Journal volume: 7
• Pages of publication: 234 - 240
• a: 11.3036 ± 0.0004 Å
• b: 15.895 ± 0.0005 Å
• c: 11.5465 ± 0.0004 Å
• α: 90°
• β: 111.075 ± 0.001°
• γ: 90°
• Cell volume: 1935.8 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 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: 0.0272
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No