Information card for entry 2008516

Structure parameters

• Chemical name: 2-Ethyl-2-(3-oxobutyl)cycloheptane-1,3-dione
• Formula: C13 H20 O3
• Calculated formula: C13 H20 O3
• SMILES: O=C1C(C(=O)CCCC1)(CCC(=O)C)CC
• Title of publication: 2-Ethyl-2-(3-oxobutyl)cycloheptane-1,3-dione
• Authors of publication: Kandasamy Chinnakali; Hoong-Kun Fun; Desikan Rajagopal; Sambasivam Swaminathan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 772 - 774
• a: 11.9991 ± 0.0002 Å
• b: 9.0405 ± 0.0002 Å
• c: 12.0566 ± 0.0002 Å
• α: 90°
• β: 99.472 ± 0.001°
• γ: 90°
• Cell volume: 1290.04 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.092
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No