Information card for entry 2009254

Structure parameters

• Chemical name: 3-hydroxyphthalide
• Formula: C8 H6 O3
• Calculated formula: C8 H6 O3
• SMILES: O=C1O[C@@H](c2c1cccc2)O
• Title of publication: 3-Hydroxyphthalide and its adduct with dibutyltin oxide
• Authors of publication: Khoo, Lian Ee; Hazell, Alan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2070 - 2073
• a: 3.9463 ± 0.0006 Å
• b: 11.423 ± 0.002 Å
• c: 7.327 ± 0.0011 Å
• α: 90°
• β: 97.02 ± 0.003°
• γ: 90°
• Cell volume: 327.81 ± 0.09 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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 significantly intense reflections: 0.028
• Weighted residual factors for all reflections included in the refinement: 0.037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.7
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes