Information card for entry 4123280

Structure parameters

• Formula: C25 H34 O7
• Calculated formula: C25 H34 O7
• SMILES: O1CCOC21CC[C@@H]1[C@]2(C)C[C@]2(O[C@@H]3[C@]4(C2)C(=CC[C@@H]13)CC1(OCCO1)CC4)OC(=O)C
• 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: 9.789 ± 0.002 Å
• b: 7.7354 ± 0.0017 Å
• c: 15.707 ± 0.003 Å
• α: 90°
• β: 107.521 ± 0.003°
• γ: 90°
• Cell volume: 1134.2 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No