Information card for entry 2227948

Structure parameters

• Chemical name: 3-Acetoxy-2-naphthoic acid
• Formula: C13 H10 O4
• Calculated formula: C13 H10 O4
• SMILES: c1c(c(cc2ccccc12)OC(=O)C)C(=O)O
• Title of publication: 3-Acetoxy-2-naphthoic acid
• Authors of publication: Souza, Bruno S.; Vitto, Ramon; Nome, Faruk; Kirby, Anthony J.; Bortoluzzi, Adailton J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2848
• a: 10.235 ± 0.002 Å
• b: 4.739 ± 0.002 Å
• c: 23.0873 ± 0.0016 Å
• α: 90°
• β: 101.06 ± 0.011°
• γ: 90°
• Cell volume: 1099 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.2039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes