Information card for entry 2105572

Structure parameters

• Common name: o-formylbenzoyl chloride
• Chemical name: 3-chloro-1(3H)-isobenzofuranone
• Formula: C8 H5 Cl O2
• Calculated formula: C8 H5 Cl O2
• SMILES: ClC1OC(=O)c2c1cccc2
• Title of publication: Pseudoacids. II. 2-Acylbenzoic Acid Derivatives
• Authors of publication: Valente, E. J.; Martin, S. B.; Sullivan, L. D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 264 - 276
• a: 11.616 ± 0.005 Å
• b: 8.12 ± 0.003 Å
• c: 15.64 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1475.2 ± 1.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections: 0.1207
• Weighted residual factors for significantly intense reflections: 0.1164
• Goodness-of-fit parameter for all reflections: 0.869
• Goodness-of-fit parameter for significantly intense reflections: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No