Information card for entry 2215719

Structure parameters

• Chemical name: 3,3'-Dimethoxy-4,4'-(propane-1,3-diyldioxy)dibenzoic acid
• Formula: C19 H20 O8
• Calculated formula: C19 H20 O8
• SMILES: OC(=O)c1ccc(OCCCOc2ccc(cc2OC)C(=O)O)c(OC)c1
• Title of publication: 3,3'-Dimethoxy-4,4'-(propane-1,3-diyldioxy)dibenzoic acid
• Authors of publication: Rui-Xue Deng; Pu Liu; Wei-Yi Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4193 - o4193
• a: 4.8729 ± 0.0011 Å
• b: 7.9736 ± 0.0018 Å
• c: 23.604 ± 0.006 Å
• α: 93.744 ± 0.004°
• β: 94.26 ± 0.004°
• γ: 104.173 ± 0.004°
• Cell volume: 883.4 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1164
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes