Information card for entry 2209255

Structure parameters

• Chemical name: 1-Oxoindan-6-carboxylic acid
• Formula: C10 H8 O3
• Calculated formula: C10 H8 O3
• SMILES: OC(=O)c1cc2c(cc1)CCC2=O
• Title of publication: 1-Oxoindan-6-carboxylic acid: catemeric hydrogen bonding in an aromatic δ-keto acid
• Authors of publication: Lalancette, Roger A.; Kikolski, Elizabeth M.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2435 - o2437
• a: 6.6457 ± 0.0001 Å
• b: 17.4657 ± 0.0003 Å
• c: 7.0105 ± 0.0001 Å
• α: 90°
• β: 105.068 ± 0.001°
• γ: 90°
• Cell volume: 785.74 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.033
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes