Information card for entry 2005355

Structure parameters

• Common name: 2,7-Dicarboxy-4,5-benzotropone
• Chemical name: 2,7-Dicarboxy-4,5-benzocycloheptatrienone
• Formula: C13 H8 O5
• Calculated formula: C13 H8 O5
• SMILES: O=c1c(cc2c(cc1C(=O)O)cccc2)C(=O)O
• Title of publication: 2-Carboxy- and 2,7-Dicarboxy-4,5-benzotropone: Hydrogen-Bonding Patterns of a β-Keto Acid and a Related β-Keto 1,5-Diacid
• Authors of publication: Thompson, H. W.; Lalancette, R. A.; Coté, M. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2372 - 2376
• a: 7.191 ± 0.007 Å
• b: 9.912 ± 0.005 Å
• c: 14.43 ± 0.009 Å
• α: 90°
• β: 95.53 ± 0.05°
• γ: 90°
• Cell volume: 1023.7 ± 1.3 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 3
• 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: 0.0739
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections: 0.134
• Weighted residual factors for significantly intense reflections: 0.1252
• Goodness-of-fit parameter for all reflections: 0.939
• Goodness-of-fit parameter for significantly intense reflections: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No