Information card for entry 2214581

Structure parameters

• Chemical name: 4,5,6,7-Tetrachloro-3-(cyclohepta-1,3,6-trien-1-yl)-3-hydroxy-2- (2-hydroxyethyl)-2,3-dihydro-1<i>H</i>-isoindol-1-one
• Formula: C17 H13 Cl4 N O3
• Calculated formula: C17 H13 Cl4 N O3
• SMILES: OCCN1C(=O)c2c(C1(O)C1=CC=CCC=C1)c(Cl)c(c(c2Cl)Cl)Cl
• Title of publication: 4,5,6,7-Tetrachloro-3-(cyclohepta-1,3,6-trien-1-yl)-3-hydroxy-2-(2-hydroxyethyl)-2,3-dihydro-1<i>H</i>-isoindol-1-one
• Authors of publication: Hoong-Kun Fun; Jeannie Bee-Jan Teh; Yong-Miao Shen; Jian-Hua Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3385 - o3385
• a: 5.7285 ± 0.0003 Å
• b: 27.982 ± 0.0012 Å
• c: 10.7301 ± 0.0005 Å
• α: 90°
• β: 105.816 ± 0.003°
• γ: 90°
• Cell volume: 1654.87 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0594
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes