Information card for entry 1552550

Structure parameters

• Chemical name: 2,4-Dichloro-6-[(2-hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dienone
• Formula: C14 H11 Cl2 N O2
• Calculated formula: C14 H11 Cl2 N O2
• SMILES: ClC1=CC(=C/C(C1=O)=C/Nc1c(O)ccc(c1)C)Cl
• Title of publication: 2,4-Dichloro-6-[(2-hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dienone
• Authors of publication: Pal, Tarun Kumar; Alam, Md Ashraful; Hossain, Md Dulal; Paul, Subrata; Miyatake, Ryuta; Sheikh, Md Chanmiya
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 10
• Pages of publication: x191401
• a: 16.6119 ± 0.0005 Å
• b: 6.83947 ± 0.00016 Å
• c: 22.5749 ± 0.0006 Å
• α: 90°
• β: 98.255 ± 0.007°
• γ: 90°
• Cell volume: 2538.31 ± 0.13 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: 0.0667
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes