Information card for entry 2015706

Structure parameters

• Chemical name: 2-Hydroxy-3-(3-oxobutyl)-naphthalene-1,4-dione
• Formula: C14 H12 O4
• Calculated formula: C14 H12 O4
• SMILES: O=C1C(=C(C(=O)c2c1cccc2)CCC(=O)C)O
• Title of publication: 2-Hydroxy-3-(3-oxobutyl)naphthalene-1,4-dione
• Authors of publication: Nasiri, Hamid Reza; Madej, M. Gregor; Lancaster, C. Roy D.; Schwalbe, Harald; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o671 - o673
• a: 4.7858 ± 0.0007 Å
• b: 9.2295 ± 0.0015 Å
• c: 25.447 ± 0.003 Å
• α: 87.469 ± 0.012°
• β: 89.288 ± 0.011°
• γ: 89.931 ± 0.012°
• Cell volume: 1122.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2544
• Weighted residual factors for all reflections included in the refinement: 0.2819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes