Information card for entry 1501870

Structure parameters

• Formula: C11 H18 O2
• Calculated formula: C11 H18 O2
• SMILES: O1[C@]2(C)[C@H](O)[C@H]([C@@H](C[C@H]12)C(=C)C)C
• Title of publication: Enantioselective synthesis of A key A-ring intermediate for the preparation of 1α,25-dihydroxyvitamin D(3).
• Authors of publication: Chen, Yan; Ju, Tong
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 86 - 89
• a: 5.4202 ± 0.0011 Å
• b: 10.233 ± 0.002 Å
• c: 18.723 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1038.5 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0389
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No