Information card for entry 4027325

Structure parameters

• Formula: C12 H12 O3
• Calculated formula: C12 H12 O3
• SMILES: Oc1cccc2c1[C@@H]1O[C@H]([C@@H](O1)C=C2)C
• Title of publication: Total Syntheses of Cladoacetals A and B: Confirmation of Absolute Configurations
• Authors of publication: Day-Shin Hsu; Shih-Chung Lin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 6139 - 6146
• a: 6.8825 ± 0.0006 Å
• b: 10.5619 ± 0.0008 Å
• c: 13.8053 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1003.54 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No