Information card for entry 2235364

Structure parameters

• Chemical name: 2,3-Dichloro-5,8-dimethoxy-1,4-naphthoquinone
• Formula: C12 H8 Cl2 O4
• Calculated formula: C12 H8 Cl2 O4
• SMILES: ClC1=C(Cl)C(=O)c2c(OC)ccc(OC)c2C1=O
• Title of publication: 2,3-Dichloro-5,8-dimethoxy-1,4-naphthoquinone
• Authors of publication: Ukaegbu, Maraizu; Butcher, Ray J.; Enwerem, N. M.; Bakare, Oladapo; Hosten, Charles
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2018
• a: 9.9366 ± 0.0002 Å
• b: 15.6564 ± 0.0003 Å
• c: 14.8505 ± 0.0003 Å
• α: 90°
• β: 103.782 ± 0.002°
• γ: 90°
• Cell volume: 2243.8 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes