Information card for entry 4123283

Structure parameters

• Formula: C22 H27 Cl F O5
• Calculated formula: C22 H27 Cl F O5
• SMILES: ClCC(=O)[C@]1(O)[C@@]2([C@H]([C@H]3[C@H]4[C@]5(CCC(=O)C=C5[C@H](F)C3)COCO[C@H]4C2)CC1)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: 7.8008 ± 0.0006 Å
• b: 11.8602 ± 0.0008 Å
• c: 21.0411 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1946.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No