Information card for entry 2006811

Structure parameters

• Common name: (+\-)-3-Oxoindanecarboxylic Acid Monohydrate
• Chemical name: (+\-)-2,3-Dihydro-3-oxo-1H-indenecaboxylic Acid Monohydrate
• Formula: C10 H10 O4
• Calculated formula: C10 H10 O4
• SMILES: O=C1CC(c2c1cccc2)C(=O)O.O
• Title of publication: (±)-2,3-Dihydro-3-oxo-1<i>H</i>-indenecarboxylic Acid: Hydrogen-Bonding Patterns in a γ-Keto Acid and its Monohydrate
• Authors of publication: Lalancette, Roger A.; Brunskill, Andrew P. J.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1838 - 1842
• a: 5.984 ± 0.001 Å
• b: 7.763 ± 0.001 Å
• c: 11.086 ± 0.001 Å
• α: 107.29 ± 0.01°
• β: 105.32 ± 0.01°
• γ: 93.12 ± 0.01°
• Cell volume: 469.27 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections: 0.15
• Weighted residual factors for significantly intense reflections: 0.117
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No