Information card for entry 7154856

Structure parameters

• Chemical name: Suprasterol analog
• Formula: C27 H46 O4
• Calculated formula: C27 H46 O4
• SMILES: C([C@H]([C@H]1CC[C@@H]2[C@@]1(CCC1=C2[C@@H]2C3(C[C@@H](O)C[C@H](O)C3)[C@@H]2C1)C)C)CCC(O)(C)C.O
• Title of publication: A new suprasterol by photochemical reaction of 1α,25-dihydroxy-9-methylene-19-norvitamin D3.
• Authors of publication: Kulesza, Urszula; Plum, Lori A.; DeLuca, Hector F.; Mouriño, Antonio; Sicinski, Rafal R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1646 - 1652
• a: 6.8943 ± 0.0002 Å
• b: 11.6898 ± 0.0004 Å
• c: 32.2785 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2601.42 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No