Information card for entry 2105569

Structure parameters

• Common name: o-formylbenzoic pseudoacid, 3-hydroxyphthalide
• Chemical name: 3-hydroxy-1(3H)-isobenzofuranone
• Formula: C8 H6 O3
• Calculated formula: C8 H6 O3
• SMILES: O=C1O[C@@H](c2c1cccc2)O
• 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: 4.006 ± 0.001 Å
• b: 11.489 ± 0.002 Å
• c: 7.347 ± 0.001 Å
• α: 90°
• β: 97.5 ± 0.03°
• γ: 90°
• Cell volume: 335.25 ± 0.11 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections: 0.1297
• Weighted residual factors for significantly intense reflections: 0.125
• Goodness-of-fit parameter for all reflections: 0.916
• Goodness-of-fit parameter for significantly intense reflections: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No