Information card for entry 2205199

Structure parameters

• Chemical name: Ethyl 2,3,5,6-tetramethylbenzoate
• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• SMILES: O(C(=O)c1c(c(cc(c1C)C)C)C)CC
• Title of publication: Ethyl 2,3,5,6-tetramethylbenzoate
• Authors of publication: Pinkus, A. G.; Klausmeyer, Kevin K.; Feazell, Rodney P.; Lin, Ellen C. H. Y.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o662 - o663
• a: 18.223 ± 0.001 Å
• b: 5.5837 ± 0.0004 Å
• c: 11.5842 ± 0.0007 Å
• α: 90°
• β: 101.725 ± 0.004°
• γ: 90°
• Cell volume: 1154.12 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes