Information card for entry 2228837

Structure parameters

• Chemical name: (4-Chlorophenyl)(2,7-dimethoxy-8-nitronaphthalen-1-yl)methanone
• Formula: C19 H14 Cl N O5
• Calculated formula: C19 H14 Cl N O5
• SMILES: Clc1ccc(cc1)C(=O)c1c(OC)ccc2ccc(OC)c(N(=O)=O)c12
• Title of publication: (4-Chlorophenyl)(2,7-dimethoxy-8-nitronaphthalen-1-yl)methanone
• Authors of publication: Nishijima, Takahiro; Nagasawa, Atsushi; Takada, Teruhisa; Okamoto, Akiko; Yonezawa, Noriyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o155
• a: 8.57511 ± 0.00016 Å
• b: 14.0424 ± 0.0003 Å
• c: 14.0842 ± 0.0003 Å
• α: 90°
• β: 100.206 ± 0.001°
• γ: 90°
• Cell volume: 1669.12 ± 0.06 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0357
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes