Information card for entry 2238982

Structure parameters

• Chemical name: 1-Carboxynaphthalen-2-yl acetate monohydrate
• Formula: C13 H12 O5
• Calculated formula: C13 H12 O5
• Title of publication: 1-Carboxynaphthalen-2-yl acetate monohydrate
• Authors of publication: Souza, Bruno S.; Bortoluzzi, Adailton J.; Nome, Faruk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o105
• a: 9.0539 ± 0.0004 Å
• b: 11.6668 ± 0.0006 Å
• c: 11.8297 ± 0.0019 Å
• α: 90°
• β: 94.863 ± 0.01°
• γ: 90°
• Cell volume: 1245.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1122
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1248
• 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