Information card for entry 1507161

Structure parameters

• Formula: C11 H9 Br O3
• Calculated formula: C11 H9 Br O3
• SMILES: Brc1ccc2c(c1)C(=O)O[C@@H]1[C@H]2OCC1
• 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: 4.4554 ± 0.0016 Å
• b: 11.569 ± 0.004 Å
• c: 20.465 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1054.9 ± 0.6 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 4
• 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: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No