Information card for entry 1546637

Structure parameters

• Chemical name: Methyl 3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoate
• Formula: C15 H22 O4
• Calculated formula: C15 H22 O4
• SMILES: c1(c(OC)c(C)c(C)c(OC)c1C)CCC(=O)OC
• Title of publication: Methyl 3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoate
• Authors of publication: Goswami, Shailesh K.; Hanton, Lyall R.; McAdam, C. John; Moratti, Stephen C.; Simpson, Jim
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: x170500
• a: 8.7453 ± 0.0013 Å
• b: 8.6888 ± 0.001 Å
• c: 9.2511 ± 0.0011 Å
• α: 90°
• β: 95.936 ± 0.008°
• γ: 90°
• Cell volume: 699.19 ± 0.16 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes