Information card for entry 2214069

Structure parameters

• Chemical name: 3,5-Diacetylheptane-2,6-dione
• Formula: C11 H16 O4
• Calculated formula: C11 H16 O4
• SMILES: O=C(C)C(C(=O)C)CC(C(=O)C)C(=O)C
• Title of publication: 3,5-Diacetylheptane-2,6-dione
• Authors of publication: Burton, Sylvester; Fronczek, Frank R.; Maverick, Andrew W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3108 - o3108
• a: 7.81 ± 0.002 Å
• b: 8.611 ± 0.002 Å
• c: 17.431 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1172.3 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes