Information card for entry 2105571

Structure parameters

• Common name: o-carboxyphenylacetaldehyde
• Chemical name: 3-hydroxy-3,4-dihydroisobenzopyran-1-one
• Formula: C9 H8 O3
• Calculated formula: C9 H8 O3
• SMILES: C1(=O)OC(O)Cc2ccccc12
• Title of publication: Pseudoacids. I. 4- and 5-Oxoacids
• Authors of publication: Valente, E. J.; Fuller, J. F.; Ball, J. D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 162 - 173
• a: 4.651 ± 0.003 Å
• b: 11.886 ± 0.007 Å
• c: 14.312 ± 0.011 Å
• α: 90°
• β: 90.86 ± 0.06°
• γ: 90°
• Cell volume: 791.1 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.0819
• Goodness-of-fit parameter for all reflections: 0.76
• Goodness-of-fit parameter for significantly intense reflections: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No