Information card for entry 2206219

Structure parameters

• Chemical name: 2-(5-Benzyloxy-2,4-dichlorophenyl)hexahydroisoindole-1,3-dione
• Formula: C21 H21 Cl2 N O4
• Calculated formula: C21 H21 Cl2 N O4
• SMILES: C1CCC[C@@H]2[C@H]1C(=O)N(C2=O)c1c(cc(c(c1)OCc1ccccc1)Cl)Cl.O
• Title of publication: 2-(5-Benzyloxy-2,4-dichlorophenyl)perhydroisoindole-1,3-dione monohydrate
• 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: 7
• Pages of publication: o2081 - o2082
• a: 9.2694 ± 0.001 Å
• b: 9.3192 ± 0.001 Å
• c: 23.448 ± 0.003 Å
• α: 90°
• β: 95.234 ± 0.002°
• γ: 90°
• Cell volume: 2017.1 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes