Information card for entry 2218716

Structure parameters

• Common name: 4-(4-Propoxybenzoyloxy)benzoic acid
• Chemical name: 4-(4-Propoxybenzoyloxy)benzoic acid
• Formula: C17 H16 O5
• Calculated formula: C17 H16 O5
• SMILES: c1(ccc(cc1)OCCC)C(=O)Oc1ccc(cc1)C(=O)O
• Title of publication: 4-(4-Propoxybenzoyloxy)benzoic acid
• Authors of publication: Muhammad, Khushi; Khawar Rauf, M.; Ebihara, Masahiro; Hameed, Shahid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1251
• a: 21.063 ± 0.015 Å
• b: 5.703 ± 0.004 Å
• c: 24.437 ± 0.018 Å
• α: 90°
• β: 99.79 ± 0.009°
• γ: 90°
• Cell volume: 2893 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.261
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes