Information card for entry 2213028

Structure parameters

• Common name: 4,5,6,7-Tetrachloro-3-furan-3-yl-3-hydroxy-2-(3-hydroxypropyl)-2,3- dihydroisoindol-1-one
• Chemical name: 4,5,6,7-Tetrachloro-3-furan-3-yl-3-hydroxy-2-(3-hydroxypropyl)-2,3- dihydroisoindol-1-one
• Formula: C15 H11 Cl4 N O4
• Calculated formula: C15 H11 Cl4 N O4
• SMILES: Clc1c2C(O)(N(C(=O)c2c(Cl)c(Cl)c1Cl)CCCO)c1occc1
• Title of publication: 4,5,6,7-Tetrachloro-3-(furan-3-yl)-3-hydroxy-2-(3-hydroxypropyl)-2,3-dihydro-1<i>H</i>-isoindol-1-one
• Authors of publication: Hoong-Kun Fun; Suchada Chantrapromma; Yong-Miao Shen; Jian-Hua Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o2023 - o2025
• a: 11.6531 ± 0.0003 Å
• b: 9.8856 ± 0.0002 Å
• c: 15.1278 ± 0.0004 Å
• α: 90°
• β: 111.716 ± 0.001°
• γ: 90°
• Cell volume: 1619.01 ± 0.07 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: 0.0411
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes