Information card for entry 7216616

Structure parameters

• Chemical name: 2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzoic acid
• Formula: C15 H9 N O4
• Calculated formula: C15 H9 N O4
• SMILES: C1(=O)N(C(=O)c2ccccc12)c1c(cccc1)C(=O)O
• Title of publication: Hydrogen bonding in phthalimido carboxylic acids: cyclic voltammetric study and correlation with photochemical reactivity. Part 2.1 Aliphatic and aromatic acidsElectronic supplementary information (ESI) available: X-ray crystallographic data and cyclic voltammograms. See http://www.rsc.org/suppdata/p2/b1/b105860f/
• Authors of publication: Oelgemöller, Michael; Haeuseler, Andreas; Schmittel, Michael; Griesbeck, Axel G.; Lex, Johann; Inoue, Yoshihisa
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 676
• a: 12.528 ± 0.001 Å
• b: 7.897 ± 0.001 Å
• c: 12.892 ± 0.001 Å
• α: 90°
• β: 103.19 ± 0.01°
• γ: 90°
• Cell volume: 1241.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.057
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No