Information card for entry 2009174

Structure parameters

• Chemical name: 4-Hydroxyisochroman-3-one
• Formula: C9 H8 O3
• Calculated formula: C9 H8 O3
• SMILES: O1C(=O)C(O)c2ccccc2C1
• Title of publication: 4-Hydroxyisochroman-3-one
• Authors of publication: Kresge, A. J.; Lough, Alan J.; Popik, V. V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: IUC9900138
• a: 9.0144 ± 0.0003 Å
• b: 18.0745 ± 0.0004 Å
• c: 9.1181 ± 0.0003 Å
• α: 90°
• β: 90.548 ± 0.002°
• γ: 90°
• Cell volume: 1485.55 ± 0.08 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.064
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes