Information card for entry 2011798

Structure parameters

• Common name: (±)-1-tetralone-2-acetic acid
• Chemical name: (±)-1-oxo-1,2,3,4-tetrahydronaphthalene-2-acetic acid
• Formula: C12 H12 O3
• Calculated formula: C12 H12 O3
• SMILES: O=C1C(CCc2ccccc12)CC(=O)O
• Title of publication: (±)-1-Tetralone-3-carboxylic acid and (±)-1-tetralone-2-acetic acid: hydrogen bonding in two γ-keto acids
• Authors of publication: Barcon, Alan; Brunskill, Andrew P. J.; Lalancette, Roger A.; Thompson, Hugh W.; Miller, Allan J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 325 - 328
• a: 8.0008 ± 0.001 Å
• b: 10.579 ± 0.002 Å
• c: 12.6789 ± 0.0013 Å
• α: 90°
• β: 105.616 ± 0.008°
• γ: 90°
• Cell volume: 1033.5 ± 0.3 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: 0.069
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes