Information card for entry 2223968

Structure parameters

• Chemical name: 4-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-2-naphthyl)butanoic acid
• Formula: C15 H14 O5
• Calculated formula: C15 H14 O5
• SMILES: Oc1cccc2C(=O)C(=C(C(=O)c12)CCCC(=O)O)C
• Title of publication: 4-(8-Hydroxy-3-methyl-1,4-dioxo-1,4-dihydro-2-naphthyl)butanoic acid
• Authors of publication: Wang, Yan-Fei; Tang, Huang; Liu, Yan-Cheng; Chen, Zhen-Feng; Liang, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2737
• a: 10.881 ± 0.003 Å
• b: 9.973 ± 0.002 Å
• c: 12.705 ± 0.003 Å
• α: 90°
• β: 106.936 ± 0.005°
• γ: 90°
• Cell volume: 1318.9 ± 0.5 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: 0.1
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1794
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes