Information card for entry 2009312

Structure parameters

• Chemical name: 4-[4-Acetyloxy-3,5,6-trimethyl-1-[4-nitrobenzoyl]oxy-2-yl]butan-2-one
• Formula: C22 H23 N O7
• Calculated formula: C22 H23 N O7
• SMILES: O(c1c(c(c(OC(=O)C)c(c1C)C)C)CCC(=O)C)C(=O)c1ccc(N(=O)=O)cc1
• Title of publication: 4-Acetoxy-3,5,6-trimethyl-2-(3-oxobutyl)phenyl 4-nitrobenzoate
• Authors of publication: Prabhakar, C.; Vyas, K.; Moses Babu, J.; Sarma, M. R.; Om Reddy, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: IUC9900160
• a: 12.186 ± 0.001 Å
• b: 8.7763 ± 0.0009 Å
• c: 20.4128 ± 0.0009 Å
• α: 90°
• β: 104.593 ± 0.004°
• γ: 90°
• Cell volume: 2112.7 ± 0.3 ų
• Cell temperature: 298.2 K
• Ambient diffraction temperature: 298.2 K
• Number of distinct elements: 4
• 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: 0.0619
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections: 1.799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.931
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes