Information card for entry 2225747

Structure parameters

• Chemical name: 2-Isopropyl-4-methoxy-5-methylphenyl benzoate
• Formula: C18 H20 O3
• Calculated formula: C18 H20 O3
• SMILES: c1(c(cc(c(c1)C)OC)C(C)C)OC(=O)c1ccccc1
• Title of publication: 2-Isopropyl-4-methoxy-5-methylphenyl benzoate
• Authors of publication: Moumou, Mohamed; Akssira, Mohamed; Elhakmaoui, Ahmed; El Ammari, Lahcen; Benharref, Ahmed; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o850
• a: 8.4765 ± 0.0004 Å
• b: 8.088 ± 0.0004 Å
• c: 23.8119 ± 0.0011 Å
• α: 90°
• β: 98.202 ± 0.002°
• γ: 90°
• Cell volume: 1615.8 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0546
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1187
• 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