Information card for entry 2215775

Structure parameters

• Common name: 1,4-Naphthoquinon-2-yldimethylacetic acid
• Chemical name: 2-(1,4-Dioxo-1,4-dihydro-2-naphthyl)-2-methylpropanoic acid
• Formula: C14 H12 O4
• Calculated formula: C14 H12 O4
• SMILES: O=C1C(=CC(=O)c2ccccc12)C(C(=O)O)(C)C
• Title of publication: 2-(1,4-Dioxo-1,4-dihydro-2-naphthyl)-2-methylpropanoic acid
• Authors of publication: Dempster-Rivett, Kieran J.; Main, Lyndsay; Nicholson, Brian K.; Denny, William A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4251 - o4251
• a: 8.307 ± 0.0002 Å
• b: 6.5027 ± 0.0002 Å
• c: 22.0392 ± 0.0006 Å
• α: 90°
• β: 97.219 ± 0.001°
• γ: 90°
• Cell volume: 1181.07 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0453
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes