Information card for entry 2241110

Structure parameters

• Chemical name: 2-Hydroxy-2-(2-oxocycloheptyl)-2,3-dihydro-1<i>H</i>-indene-1,3-dione
• Formula: C16 H16 O4
• Calculated formula: C16 H16 O4
• SMILES: O=C1C(C2(O)C(=O)c3ccccc3C2=O)CCCCC1
• Title of publication: Crystal structure of 2-hydroxy-2-(2-oxocycloheptyl)-2,3-dihydro-1<i>H</i>-indene-1,3-dione
• Authors of publication: Ahamed, P. Kaleel; Srinivasan, N.; Ranjith Kumar, R.; Krishnakumar, R. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o715 - o716
• a: 7.4131 ± 0.0005 Å
• b: 18.8596 ± 0.0013 Å
• c: 19.0166 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2658.7 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes