Information card for entry 2007332

Structure parameters

• Common name: (+\-)-3-indanone-1-acetic acid
• Chemical name: (+\-)-2,3-dihydro-3-oxo-1H-indeneacetic Acid
• Formula: C11 H10 O3
• Calculated formula: C11 H10 O3
• SMILES: O=C1CC(c2c1cccc2)CC(=O)O
• Title of publication: (±)-3-Indanone-1-acetic Acid: Heterochiral Catemeric Hydrogen Bonding in a δ-Keto Acid
• Authors of publication: Thompson, Hugh W.; Brunskill, Andrew P. J.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 829 - 831
• a: 14.14 ± 0.002 Å
• b: 9.167 ± 0.001 Å
• c: 7.263 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 941.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.129
• Weighted residual factors for significantly intense reflections: 0.117
• Goodness-of-fit parameter for all reflections: 1.05
• 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: No
• Has Fobs: No