Information card for entry 2008310

Structure parameters

• Chemical name: 2-N,N-dimethylamino-6-hydroxy-1,4-naphthoquinone
• Formula: C12 H11 N O3
• Calculated formula: C12 H11 N O3
• SMILES: O=C1C(=CC(=O)c2cc(O)ccc12)N(C)C
• Title of publication: 2-(<i>N</i>,<i>N</i>-Dimethylamino)-6-hydroxy-1,4-naphthoquinone
• Authors of publication: Doriguetto, Antônio C.; Santos, Cátia A.; Raslan, Délio S.; Fernandes, Nelson G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 639 - 642
• a: 13.657 ± 0.001 Å
• b: 14.464 ± 0.001 Å
• c: 11.014 ± 0.001 Å
• α: 90°
• β: 112.104 ± 0.003°
• γ: 90°
• Cell volume: 2015.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0949
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections: 0.919
• Goodness-of-fit parameter for significantly intense reflections: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes