Information card for entry 2207975

Structure parameters

• Chemical name: Benzyl 2,3,4,6-tetramethylbenzoate
• Formula: C18 H20 O2
• Calculated formula: C18 H20 O2
• SMILES: O=C(OCc1ccccc1)c1c(c(c(cc1C)C)C)C
• Title of publication: Benzyl 2,3,4,6-tetramethylbenzoate
• Authors of publication: A. G. Pinkus; Klausmeyer, Kevin K.; Feazell, Rodney P.; Ellen C. H. Y. Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o523 - o524
• a: 15.4921 ± 0.0019 Å
• b: 5.5915 ± 0.0008 Å
• c: 17.1846 ± 0.0019 Å
• α: 90°
• β: 97.815 ± 0.005°
• γ: 90°
• Cell volume: 1474.8 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes