Information card for entry 7222008

Structure parameters

• Common name: lawsone-hydroxypyridine
• Formula: C15 H11 N O4
• Calculated formula: C15 H11 N O4
• SMILES: O=C1C(=CC(=O)c2ccccc12)O.O=c1[nH]cccc1
• Title of publication: Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling
• Authors of publication: Pallipurath, Anuradha; Skelton, Jonathan M.; Delori, Amit; Duffy, Connor; Erxleben, Andrea; Jones, William
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 40
• Pages of publication: 7684
• a: 13.6937 ± 0.0012 Å
• b: 5.1534 ± 0.0003 Å
• c: 17.5288 ± 0.0012 Å
• α: 90°
• β: 92.329 ± 0.007°
• γ: 90°
• Cell volume: 1235.97 ± 0.16 ų
• Cell temperature: 299.3 ± 0.6 K
• Ambient diffraction temperature: 299.3 ± 0.6 K
• Number of distinct elements: 4
• 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: 0.0748
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No