Information card for entry 4123278

Structure parameters

• Formula: C24 H31 O4.5
• Calculated formula: C24 H31 O4.5
• SMILES: O=C1OCC(=C1)[C@@H]1CC[C@@]2(O)[C@@]1(CC[C@H]1[C@H]2CCc2c1ccc(OC)c2)C.OCC
• Title of publication: Development of a concise synthesis of ouabagenin and hydroxylated corticosteroid analogues.
• Authors of publication: Renata, Hans; Zhou, Qianghui; Dünstl, Georg; Felding, Jakob; Merchant, Rohan R.; Yeh, Chien-Hung; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 3
• Pages of publication: 1330 - 1340
• a: 7.1317 ± 0.0003 Å
• b: 16.5484 ± 0.0007 Å
• c: 33.672 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3973.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54174 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No