Information card for entry 4126328

Structure parameters

• Formula: C12 H22 O2
• Calculated formula: C12 H22 O2
• SMILES: O[C@@H]([C@]1([C@H](O)C[C@@H](C1)C(=C)C)C)CC
• Title of publication: Photoinduced Carboborative Ring Contraction Enables Regio- and Stereoselective Synthesis of Multiply Substituted Five-Membered Carbocycles and Heterocycles.
• Authors of publication: Jin, Shengfei; Nguyen, Vu T.; Dang, Hang T.; Nguyen, Dat P.; Arman, Hadi D.; Larionov, Oleg V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 7.2193 ± 0.0004 Å
• b: 6.1407 ± 0.0004 Å
• c: 13.5485 ± 0.0007 Å
• α: 90°
• β: 92.901 ± 0.005°
• γ: 90°
• Cell volume: 599.86 ± 0.06 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 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: 0.0383
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No