Information card for entry 2014835

Structure parameters

• Chemical name: (1RS,2RS,7RS,8RS)-8,9,11,12-Tetrachloro-N-ethyltricyclo[6.2.2.0^2,7^]dodeca- 9,11-diene-1,10-dicarboximide
• Formula: C16 H15 Cl4 N O2
• Calculated formula: C16 H15 Cl4 N O2
• SMILES: Cl[C@]12[C@H]3[C@H]([C@]4(C(=C1Cl)C(=O)N(C4=O)CC)C(=C2Cl)Cl)CCCC3.Cl[C@@]12[C@@H]3[C@@H]([C@@]4(C(=C1Cl)C(=O)N(C4=O)CC)C(=C2Cl)Cl)CCCC3
• Title of publication: The (1<i>RS</i>,2<i>RS</i>,7<i>RS</i>,8<i>RS</i>)- and (1<i>RS</i>,2<i>SR</i>,7<i>SR</i>,8<i>RS</i>)-diastereoisomers of 8,9,11,12-tetrachloro-<i>N</i>-ethyltricyclo[6.2.2.0^2,7^]dodeca-9,11-diene-1,10-dicarboximide
• Authors of publication: Grimley, Fionuala M.; O'Donnell, Cormac; Pratt, Albert C.; Long, Conor; Howie, R. Alan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o369 - o372
• a: 10.705 ± 0.017 Å
• b: 9.269 ± 0.012 Å
• c: 17.53 ± 0.03 Å
• α: 90°
• β: 97.83 ± 0.13°
• γ: 90°
• Cell volume: 1723 ± 5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1332
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No