Information card for entry 4123279

Structure parameters

• Formula: C21 H32 O7
• Calculated formula: C21 H32 O7
• SMILES: O[C@H]1C[C@]2(O)[C@@]([C@H]3C(=O)C[C@@]4(C5(OCCO5)CC[C@H]4[C@@H]3CC2)C)([C@H](O)C1)CO
• 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: 9.5699 ± 0.0006 Å
• b: 6.8599 ± 0.0004 Å
• c: 14.411 ± 0.0008 Å
• α: 90°
• β: 101.48 ± 0.003°
• γ: 90°
• Cell volume: 927.13 ± 0.1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No