Information card for entry 1556062

Structure parameters

• Formula: C14 H22 O2
• Calculated formula: C14 H22 O2
• SMILES: O[C@@]12[C@@]3([C@H]2[C@]2([C@](CC1)([C@@H](O)CCC2)C)C3)C.O[C@]12[C@]3([C@@H]2[C@@]2([C@@](CC1)([C@H](O)CCC2)C)C3)C
• Title of publication: Synthesis of Methylenebicyclo[3.2.1]octanol by a Sm(II)-Induced 1,2-Rearrangement Reaction with Ring Expansion of Methylenebicyclo[4.2.0]octanone.
• Authors of publication: Takatori, Kazuhiko; Ota, Shoya; Tendo, Kenta; Matsunaga, Kazuma; Nagasawa, Kokoro; Watanabe, Shinya; Kishida, Atsushi; Kogen, Hiroshi; Nagaoka, Hiroto
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 14
• Pages of publication: 3763 - 3766
• a: 9.3826 ± 0.0003 Å
• b: 13.5881 ± 0.0004 Å
• c: 18.663 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2379.38 ± 0.12 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No