Information card for entry 2236850

Structure parameters

• Common name: 2-chloro-3-(p-tolylamino)naphthalene-1,4-dione
• Chemical name: 2-Chloro-3-(4-methylanilino)naphthalene-1,4-dione
• Formula: C17 H12 Cl N O2
• Calculated formula: C17 H12 Cl N O2
• SMILES: ClC1=C(C(=O)c2c(C1=O)cccc2)Nc1ccc(cc1)C
• Title of publication: 2-Chloro-3-(4-methylanilino)naphthalene-1,4-dione
• Authors of publication: Gao, Li-Jiu; Liu, Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3378
• a: 12.1614 ± 0.001 Å
• b: 22.4915 ± 0.0018 Å
• c: 5.0444 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1379.79 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.268
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes