Information card for entry 2242884

Structure parameters

• Chemical name: 4,5,6,7,8,8-Hexachloro-2-(3,4-dimethoxyphenethyl)-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-methanoisoindole-1,3(2<i>H</i>)-dione
• Formula: C19 H15 Cl6 N O4
• Calculated formula: C19 H15 Cl6 N O4
• SMILES: Cl[C@]12[C@H]3C(=O)N(C(=O)[C@H]3[C@](Cl)(C1(Cl)Cl)C(=C2Cl)Cl)CCc1cc(OC)c(OC)cc1
• Title of publication: Crystal structure of 4,5,6,7,8,8-hexachloro-2-(3,4-dimethoxyphenethyl)-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-methanoisoindole-1,3(2<i>H</i>)-dione [+solvent]
• Authors of publication: Manohar, R.; Harikrishna, M.; Etti, S. Harikrishna; Ramanathan, C.; Gunasekaran, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 562 - 564
• a: 29.625 ± 0.0009 Å
• b: 29.625 ± 0.0009 Å
• c: 10.2427 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8989.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes