Information card for entry 2311478

Structure parameters

• Chemical name: 2,4,6-Trimethylbenzoic anhydride
• Formula: C20 H22 O3
• Calculated formula: C20 H22 O3
• SMILES: C(=O)(c1c(cc(cc1C)C)C)OC(=O)c1c(cc(C)cc1C)C
• Title of publication: Crystal structure of 2,4,6-tri-methyl-benzoic anhydride.
• Authors of publication: Land, Michael A.; Robertson, Katherine N.; Clyburne, Jason A. C.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1735 - 1738
• a: 16.08 ± 0.002 Å
• b: 7.9997 ± 0.0012 Å
• c: 14.308 ± 0.002 Å
• α: 90°
• β: 114.094 ± 0.002°
• γ: 90°
• Cell volume: 1680.2 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No