Information card for entry 1502328

Structure parameters

• Formula: C24 H22 O3
• Calculated formula: C24 H22 O3
• SMILES: [C@H]([C@](C(=O)C(=C)c1ccccc1)(c1ccccc1)O)(c1ccccc1)OC.[C@@H]([C@@](C(=O)C(=C)c1ccccc1)(c1ccccc1)O)(c1ccccc1)OC
• Title of publication: Regioselective carbon-carbon bond cleavage in the oxidation of cyclopropenylcarbinols.
• Authors of publication: Basheer, Ahmad; Mishima, Masaaki; Marek, Ilan
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 4076 - 4079
• a: 10.1304 ± 0.0017 Å
• b: 11.4 ± 0.002 Å
• c: 17.702 ± 0.003 Å
• α: 76.36 ± 0.003°
• β: 85.057 ± 0.003°
• γ: 71.691 ± 0.003°
• Cell volume: 1886 ± 0.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1603
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.1994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No