Information card for entry 2243866

Structure parameters

• Chemical name: (3a<i>R</i>,4<i>S</i>,7<i>S</i>,7a<i>S</i>)-4,5,6,7,8,8-Hexachloro-2-{6-[(3a<i>R</i>,4<i>R</i>,7<i>R</i>,7a<i>S</i>)-4,5,6,7,8,8-hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2<i>H</i>-4,7-methanoisoindol-2-yl]hexyl}-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-methanoisoindole-1,3(2<i>H</i>)-dione
• Formula: C24 H16 Cl12 N2 O4
• Calculated formula: C24 H16 Cl12 N2 O4
• SMILES: [C@H]12[C@@]3(C([C@]([C@H]1C(=O)N(C2=O)CCCCCCN1C(=O)[C@@H]2[C@]4(C([C@@]([C@@H]2C1=O)(C(=C4Cl)Cl)Cl)(Cl)Cl)Cl)(C(=C3Cl)Cl)Cl)(Cl)Cl)Cl
• Title of publication: Crystal structure and Hirshfeld surface analysis of (3a<i>R</i>,4<i>S</i>,7<i>S</i>,7a<i>S</i>)-4,5,6,7,8,8-hexachloro-2-{6-[(3a<i>R</i>,4<i>R</i>,7<i>R</i>,7a<i>S</i>)-4,5,6,7,8,8-hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2<i>H</i>-4,7-methanoisoindol-2-yl]hexyl}-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-methanoisoindole-1,3(2<i>H</i>)-dione
• Authors of publication: Alikhanova, Aygun I.; Atioğlu, Zeliha; Akkurt, Mehmet; Mlowe, Sixberth
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 8
• Pages of publication: 775 - 779
• a: 8.9549 ± 0.0003 Å
• b: 10.5908 ± 0.0004 Å
• c: 16.6043 ± 0.0006 Å
• α: 90°
• β: 103.499 ± 0.001°
• γ: 90°
• Cell volume: 1531.24 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0232
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes