Information card for entry 2008349

Structure parameters

• Common name: (±)-1-Indanone-2-propionic Acid
• Chemical name: (+\-)-2-(2-carboxyethyl)-2,3-dihydro-1H-inden-1-one
• Formula: C12 H12 O3
• Calculated formula: C12 H12 O3
• SMILES: O=C1C(Cc2ccccc12)CCC(=O)O
• Title of publication: (±)-1-Indanone-2-acetic and -2-propionic acids: catemeric <i>versus</i> dimeric hydrogen bonding in homologous γ- and δ-keto acids
• Authors of publication: Lalancette, Roger A.; Brunskill, Andrew P. J.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 568 - 572
• a: 8.093 ± 0.001 Å
• b: 8.326 ± 0.001 Å
• c: 15.614 ± 0.002 Å
• α: 90°
• β: 96.2 ± 0.01°
• γ: 90°
• Cell volume: 1046 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No