Information card for entry 2225341

Structure parameters

• Chemical name: 2-(2,7-Dimethoxy-1-naphthoyl)benzoic acid
• Formula: C20 H16 O5
• Calculated formula: C20 H16 O5
• SMILES: O=C(c1c(OC)ccc2ccc(OC)cc12)c1c(cccc1)C(=O)O
• Title of publication: 2-(2,7-Dimethoxy-1-naphthoyl)benzoic acid
• Authors of publication: Hijikata, Daichi; Nakaema, Kosuke; Watanabe, Shoji; Okamoto, Akiko; Yonezawa, Noriyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o713
• a: 10.8311 ± 0.0002 Å
• b: 10.61451 ± 0.00019 Å
• c: 15.4492 ± 0.0003 Å
• α: 90°
• β: 111.728 ± 0.001°
• γ: 90°
• Cell volume: 1649.95 ± 0.05 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0354
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes