Information card for entry 1504062

Structure parameters

• Formula: C12 H16 O3
• Calculated formula: C12 H16 O3
• SMILES: O1C=C[C@@]23O[C@@H]1C[C@@]2(CCCC3)[C@@H]1OC1.O1C=C[C@]23O[C@H]1C[C@]2(CCCC3)[C@H]1OC1
• Title of publication: Competing domino processes: path-discriminating ability of epoxide stereochemistry at the angular position.
• Authors of publication: Aquino, Maurizio; Safir, Imad; Elkhayat, Zobida; Gandara, Zoila; Perez, Manuel; Retailleau, Pascal; Arseniyadis, Siméon
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 3610 - 3613
• a: 12.1 ± 0.004 Å
• b: 7.3 ± 0.003 Å
• c: 12.752 ± 0.005 Å
• α: 90°
• β: 111.89 ± 0.02°
• γ: 90°
• Cell volume: 1045.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No