Information card for entry 1513481

Structure parameters

• Formula: C13 H14 O4
• Calculated formula: C13 H14 O4
• SMILES: O1C(=O)c2ccc(cc2[C@H]1CC(=O)OCC)C
• Title of publication: Asymmetric Domino Multicatalysis for the Synthesis of 3-Substituted Phthalides: Cinchonine/NHC Cooperative System.
• Authors of publication: Youn, So Won; Song, Hyoung Sub; Park, Jong Hyub
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1028 - 1031
• a: 21.8649 ± 0.0016 Å
• b: 13.0933 ± 0.0009 Å
• c: 17.7804 ± 0.0013 Å
• α: 90°
• β: 110.708 ± 0.001°
• γ: 90°
• Cell volume: 4761.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No