Information card for entry 2212130

Structure parameters

• Common name: 3-Benzyl-4,5,6,7-tetrachloro-3-hydroxy-2-(3-hydroxypropyl)isoindolin-1-one
• Chemical name: 3-Benzyl-4,5,6,7-tetrachloro-3-hydroxy-2-(3-hydroxypropyl)isoindolin-1-one
• Formula: C18 H15 Cl4 N O3
• Calculated formula: C18 H15 Cl4 N O3
• SMILES: Clc1c2C(=O)N(C(O)(c2c(Cl)c(Cl)c1Cl)Cc1ccccc1)CCCO
• Title of publication: 3-Benzyl-4,5,6,7-tetrachloro-3-hydroxy-2-(3-hydroxypropyl)isoindolin-1-one
• Authors of publication: Hoong-Kun Fun; Yong-Miao Shen; Jian-Hua Xu; Suchada Chantrapromma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o944 - o945
• a: 10.8345 ± 0.0002 Å
• b: 9.9173 ± 0.0002 Å
• c: 18.7629 ± 0.0003 Å
• α: 90°
• β: 113.983 ± 0.001°
• γ: 90°
• Cell volume: 1842 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes