Information card for entry 2238753

Structure parameters

• Chemical name: 2-Isopropyl-4-methoxy-5-methylphenyl acetate
• Formula: C13 H18 O3
• Calculated formula: C13 H18 O3
• SMILES: COc1cc(C(C)C)c(cc1C)OC(=O)C
• Title of publication: 2-Isopropyl-4-methoxy-5-methylphenyl acetate
• Authors of publication: Oubabi, Radouane; Auhmani, Aziz; Ait Itto, My Youssef; Driss, Mohamed; Soumhi, El Hassane
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1715
• a: 10.829 ± 0.002 Å
• b: 9.6 ± 0.002 Å
• c: 12.53 ± 0.003 Å
• α: 90°
• β: 100.34 ± 0.02°
• γ: 90°
• Cell volume: 1281.4 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0976
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No