Information card for entry 2206462

Structure parameters

• Chemical name: 2-(5-Benzyloxy-2,4-dichlorophenyl)-4,5,6,7-tetrahydro -isoindole-1,3-dione
• Formula: C21 H17 Cl2 N O3
• Calculated formula: C21 H17 Cl2 N O3
• SMILES: O=C1C2=C(C(=O)N1c1cc(OCc3ccccc3)c(cc1Cl)Cl)CCCC2
• Title of publication: 2-(5-Benzyloxy-2,4-dichlorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
• Authors of publication: Neng-Xue Wang; Yan-Ping Luo; Qiong Chen; Guang-Fu Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2332 - o2333
• a: 12.1705 ± 0.0017 Å
• b: 11.0375 ± 0.0015 Å
• c: 15.078 ± 0.002 Å
• α: 90°
• β: 107.232 ± 0.003°
• γ: 90°
• Cell volume: 1934.5 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0822
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes