Information card for entry 2211061

Structure parameters

• Formula: C10 H12 O4
• Calculated formula: C10 H12 O4
• SMILES: O=C(O)c1c(OC)cc(OC)cc1C
• Title of publication: 2,4-Dimethoxy-6-methylbenzoic acid
• Authors of publication: Saeed, Aamer; Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4994 - o4996
• a: 7.3211 ± 0.0003 Å
• b: 8.3536 ± 0.0004 Å
• c: 8.5798 ± 0.0004 Å
• α: 88.847 ± 0.002°
• β: 75.741 ± 0.0019°
• γ: 70.0857 ± 0.0019°
• Cell volume: 476.97 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes