Information card for entry 4123282

Structure parameters

• Formula: C23 H32 O6
• Calculated formula: C23 H32 O6
• SMILES: O1CCOC21CC[C@@]13[C@H]4[C@@H]([C@@H]5[C@](C6(OCCO6)CC5)(C[C@]4(OC3)O)C)CC=C1C2
• 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: 12.74 ± 0.02 Å
• b: 6.122 ± 0.009 Å
• c: 13.29 ± 0.02 Å
• α: 90°
• β: 92.06 ± 0.02°
• γ: 90°
• Cell volume: 1036 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No