Information card for entry 2231099

Structure parameters

• Chemical name: (Acetoxy)(2-methylphenyl)methyl acetate
• Formula: C12 H14 O4
• Calculated formula: C12 H14 O4
• SMILES: c1(ccccc1C(OC(=O)C)OC(=O)C)C
• Title of publication: (Acetoxy)(2-methylphenyl)methyl acetate
• Authors of publication: Kanchanadevi, J.; Anbalagan, G.; Saravanan, V.; Mohanakrishnan, A. K.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2111
• a: 15.757 ± 0.005 Å
• b: 7.564 ± 0.005 Å
• c: 19.886 ± 0.005 Å
• α: 90°
• β: 99.17 ± 0.05°
• γ: 90°
• Cell volume: 2339.8 ± 1.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes