Information card for entry 2225048

Structure parameters

• Chemical name: 1,2-Dihydroxy-2-(3-methylbut-2-enyl)-3-oxo-2,3-dihydro-1<i>H</i>-indene-1- carboxylic acid monohydrate
• Formula: C15 H18 O6
• Calculated formula: C15 H18 O6
• SMILES: O.O[C@]1([C@](O)(C(=O)c2ccccc12)CC=C(C)C)C(=O)O
• Title of publication: 1,2-Dihydroxy-2-(3-methylbut-2-enyl)-3-oxo-2,3-dihydro-1<i>H</i>-indene-1-carboxylic acid monohydrate
• Authors of publication: Franscisco, Acácio Ivo; de Silveira, Gleiciani; Resende, Jackson A. L. C.; Balliano, Tatiane L.; Malta, Valéria R. S.; Pinto, Antonio Ventura
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o341
• a: 9.5514 ± 0.0007 Å
• b: 5.7762 ± 0.0005 Å
• c: 13.1324 ± 0.0009 Å
• α: 90°
• β: 92.126 ± 0.012°
• γ: 90°
• Cell volume: 724.03 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes