Information card for entry 7154377

Structure parameters

• Formula: C22 H32 O2
• Calculated formula: C22 H32 O2
• SMILES: O([C@H]1CC[C@H]2[C@@H]3CC=C4[C@](C)(CCC=CC4)[C@H]3CC[C@]12C)C(=O)C
• Title of publication: Hot water-promoted cyclopropylcarbinyl rearrangement facilitates construction of homoallylic alcohols.
• Authors of publication: Li, Pei-Fang; Yi, Cheng-Bo; Qu, Jin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 5012 - 5021
• a: 7.9008 ± 0.0016 Å
• b: 9.2433 ± 0.0018 Å
• c: 12.558 ± 0.003 Å
• α: 90°
• β: 92.35 ± 0.03°
• γ: 90°
• Cell volume: 916.3 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0546
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No