Information card for entry 2007518

Structure parameters

• Common name: (+/-)-α-Tetralonecarboxylic Acid
• Chemical name: (+/-)-4-Oxo-1,2,3,4-tetrahydronapthalene-1-carboxylic Acid
• Formula: C11 H10 O3
• Calculated formula: C11 H10 O3
• SMILES: OC(=O)C1CCC(=O)c2c1cccc2
• Title of publication: (±)-4-Oxo-1,2,3,4-tetrahydronaphthalene-1-carboxylic Acid: Hydrogen Bonding and Carboxyl Disordering in a δ-Keto Acid
• Authors of publication: Thompson, Hugh W.; Lalancette, Roger A.; Brunskill, Andrew P. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 1180 - 1182
• a: 6.4046 ± 0.0009 Å
• b: 5.255 ± 0.0008 Å
• c: 27.634 ± 0.003 Å
• α: 90°
• β: 92.111 ± 0.008°
• γ: 90°
• Cell volume: 929.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.074
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.091
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No