Information card for entry 2220935

Structure parameters

• Chemical name: Methyl 4-butoxy-3-methoxybenzoate
• Formula: C13 H18 O4
• Calculated formula: C13 H18 O4
• SMILES: O(CCCC)c1ccc(cc1OC)C(=O)OC
• Title of publication: Methyl 4-butoxy-3-methoxybenzoate
• Authors of publication: Zhang, Min; Lu, Ran-Zhe; Han, Lu-Na; Wei, Wen-Bin; Wang, Hai-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o434
• a: 7.966 ± 0.0016 Å
• b: 9.163 ± 0.0018 Å
• c: 10.143 ± 0.002 Å
• α: 64.8 ± 0.02°
• β: 70.96 ± 0.03°
• γ: 79.26 ± 0.03°
• Cell volume: 632.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes