Information card for entry 1507160

Structure parameters

• Formula: C12 H12 O4
• Calculated formula: C12 H12 O4
• SMILES: O1C(=O)c2ccccc2[C@H](OC(=O)C)[C@@H]1C
• Title of publication: Asymmetric Synthesis of 4,8-Dihydroxyisochroman-1-one Polyketide Metabolites Using Chiral Hypervalent Iodine(III).
• Authors of publication: Fujita, Morifumi; Mori, Kazuhiro; Shimogaki, Mio; Sugimura, Takashi
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1294 - 1297
• a: 5.5479 ± 0.0012 Å
• b: 8.1165 ± 0.0003 Å
• c: 25.0347 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1127.3 ± 0.2 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 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 significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.35
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No