Information card for entry 1507467

Structure parameters

• Formula: C26 H40 O2
• Calculated formula: C26 H40 O2
• SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)[C@H](O)C/C=C/C)C)C
• Title of publication: Stereocontrolled Synthesis of Linear 22R-Homoallylic Sterols via a Triflic Acid-Catalyzed 2-Oxonia Cope Rearrangement
• Authors of publication: Loh, Teck-Peng; Hu, Qi-Ying; Ma, Li-Ting
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 14
• Pages of publication: 2389
• a: 7.1993 ± 0.0003 Å
• b: 10.0365 ± 0.0004 Å
• c: 31.1705 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2252.25 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No