Information card for entry 2213446

Structure parameters

• Chemical name: (E)-(1-Oxoindan-2-ylidene)acetic acid
• Formula: C11 H8 O3
• Calculated formula: C11 H8 O3
• SMILES: O=C1/C(=C/C(=O)O)Cc2ccccc12
• Title of publication: (<i>E</i>)-(1-Oxoindan-2-ylidene)acetic acid: catemeric hydrogen bonding in an unsaturated γ-keto acid
• Authors of publication: Dufort, Marisa D.; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2084 - o2086
• a: 14.9634 ± 0.0002 Å
• b: 7.1821 ± 0.0001 Å
• c: 15.9359 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1712.61 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes