Information card for entry 1549065

Structure parameters

• Chemical name: 2,4-Dibromo-6-[(2-hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dienone
• Formula: C14 H11 Br2 N O2
• Calculated formula: C14 H11 Br2 N O2
• SMILES: BrC1=CC(=C/C(C1=O)=C/Nc1c(O)ccc(c1)C)Br
• Title of publication: 2,4-Dibromo-6-[(2-hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dienone
• Authors of publication: Pal, Tarun Kumar; Hossain, Md Dulal; Sheikh, Md Chanmiya; Miyatake, Ryuta; Alam, Md Ashraful
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 3
• Pages of publication: x180388
• a: 16.7219 ± 0.0003 Å
• b: 6.90389 ± 0.00013 Å
• c: 23.0811 ± 0.0004 Å
• α: 90°
• β: 99.502 ± 0.007°
• γ: 90°
• Cell volume: 2628.07 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.0322
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes