Information card for entry 2217200

Structure parameters

• Chemical name: 3,4-Dihydroxyphenyl 3,4,5-trimethoxybenzoate
• Formula: C16 H16 O7
• Calculated formula: C16 H16 O7
• SMILES: O(c1cc(cc(OC)c1OC)C(=O)Oc1cc(O)c(O)cc1)C
• Title of publication: 3,4-Dihydroxyphenyl 3,4,5-trimethoxybenzoate
• Authors of publication: Hong, Won Ki; Heo, Ji Youn; Han, Byung Hee; Sung, Chang Keun; Kang, Sung Kwon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o49 - o49
• a: 11.552 ± 0.002 Å
• b: 12.817 ± 0.003 Å
• c: 10.572 ± 0.002 Å
• α: 90°
• β: 105.57 ± 0.03°
• γ: 90°
• Cell volume: 1507.9 ± 0.6 ų
• Cell temperature: 295 ± 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 significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes