Information card for entry 2230778

Structure parameters

• Chemical name: 2-Hydroxy-2-(3-oxobutan-2-yl)indan-1,3-dione
• Formula: C13 H12 O4
• Calculated formula: C13 H12 O4
• SMILES: O=C1c2c(cccc2)C(=O)C1(O)C(C(=O)C)C
• Title of publication: 2-Hydroxy-2-(3-oxobutan-2-yl)indan-1,3-dione
• Authors of publication: Ghalib, Raza Murad; Hashim, Rokiah; Mehdi, Sayed Hasan; Yeap, Chin Sing; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1576
• a: 9.508 ± 0.0005 Å
• b: 6.72 ± 0.0004 Å
• c: 17.5195 ± 0.0009 Å
• α: 90°
• β: 101.044 ± 0.001°
• γ: 90°
• Cell volume: 1098.66 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0553
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes