Information card for entry 4123281

Structure parameters

• Formula: C21 H28 O7
• Calculated formula: C21 H28 O7
• SMILES: OC[C@]12[C@@H]3O[C@@H]3[C@@H](O)[C@@H]3O[C@]13CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CCC12OCCO1)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: 9.284 Å
• b: 6.85 Å
• c: 14.331 Å
• α: 90°
• β: 100.67°
• γ: 90°
• Cell volume: 895.628 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0396
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No