Information card for entry 2213558

Structure parameters

• Chemical name: 4,5,7-Trichloro-6-(2,4-dimethylthiazol-5-yl)-2-(3-hydroxypropyl)isoindole- 1,3-dione
• Formula: C16 H13 Cl3 N2 O3 S
• Calculated formula: C16 H13 Cl3 N2 O3 S
• SMILES: s1c(nc(c1c1c(Cl)c(Cl)c2C(=O)N(C(=O)c2c1Cl)CCCO)C)C
• Title of publication: 4,5,7-Trichloro-6-(2,4-dimethylthiazol-5-yl)-2-(3-hydroxypropyl)isoindole-1,3-dione
• Authors of publication: Hoong-Kun Fun; Shea-Lin Ng; Miao Ye; Jian-Hua Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2148 - o2150
• a: 7.2134 ± 0.0003 Å
• b: 10.2368 ± 0.0005 Å
• c: 12.5457 ± 0.0005 Å
• α: 101.869 ± 0.003°
• β: 98.002 ± 0.003°
• γ: 103.406 ± 0.003°
• Cell volume: 864.73 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes