Information card for entry 2012292

Structure parameters

• Chemical name: Methyl 2-(3,4-dimethoxyphenoxy)benzoate
• Formula: C16 H16 O5
• Calculated formula: C16 H16 O5
• SMILES: O(c1c(cccc1)C(=O)OC)c1cc(OC)c(OC)cc1
• Title of publication: Naturally occurring 1,2,8-trimethoxyxanthone and biphenyl ether intermediates leading to 1,2-dimethoxyxanthone
• Authors of publication: Gales, Luis; Sousa, Maria Emilia de; Pinto, Madalena M. M.; Kijjoa, Anake; Damas, Ana M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1319 - 1323
• a: 15.306 ± 0.007 Å
• b: 7.788 ± 0.004 Å
• c: 16.426 ± 0.007 Å
• α: 90°
• β: 132.31 ± 0.03°
• γ: 90°
• Cell volume: 1448 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.091
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes