Information card for entry 2211055

Structure parameters

• Chemical name: 2-[2-chloro-4-fluoro-5-(1,3,4,5,6,7-hexahydro-1,3-dioxo-2H-isoindol-2-yl) phenoxy]-N-methyl-N-phenyl-acetamide
• Formula: C23 H20 Cl F N2 O4
• Calculated formula: C23 H20 Cl F N2 O4
• SMILES: Clc1c(OCC(=O)N(C)c2ccccc2)cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)c1
• Title of publication: 2-[2-Chloro-4-fluoro-5-(1,3,4,5,6,7-hexahydro-1,3-dioxo-2<i>H</i>-isoindol-2-yl)phenoxy]-<i>N</i>-methyl-<i>N</i>-phenylacetamide
• Authors of publication: Yong Ling; Hao Xu; Cheng Yao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4847 - o4849
• a: 10.008 ± 0.002 Å
• b: 15.213 ± 0.003 Å
• c: 14.231 ± 0.003 Å
• α: 90°
• β: 105.88 ± 0.03°
• γ: 90°
• Cell volume: 2084 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.0956
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes