Information card for entry 2009455

Structure parameters

• Formula: C21 H22 Cl6 O2
• Calculated formula: C21 H22 Cl6 O2
• SMILES: Cl[C@@]12[C@@H]3[C@@H](CC[C@@H]4[C@H](CC3)[C@@H]3C=C[C@H]4C3(OC(=O)C)C)[C@@](Cl)(C(=C1Cl)Cl)C2(Cl)Cl
• Title of publication: The structures of <i>endo</i>-13-<i>syn</i>-methyltricyclo[8.2.1.0^2,9^]trideca-5,11-dien-13-<i>anti</i>-ol, <i>endo</i>-13-<i>syn</i>-methyltricyclo[8.2.1.0^2,9^]trideca-5,11-dien-13-<i>anti</i>-yl acetate and its corresponding <i>endo</i>-<i>endo</i>-<i>anti</i> Diels–Alder adducts with 1,2,3,4-tetrachloro-5,5-dimethoxy-1,3-cyclopentadiene and hexachlorocyclopentadiene
• Authors of publication: Garcia, J.G.; Morales, G.; Fronczek, F.R.; McLaughlin, M.L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 317 - 324
• a: 13.0246 ± 0.0006 Å
• b: 10.7445 ± 0.0006 Å
• c: 16.8103 ± 0.0009 Å
• α: 90°
• β: 104.017 ± 0.004°
• γ: 90°
• Cell volume: 2282.4 ± 0.2 ų
• Cell temperature: 295 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.033
• Goodness-of-fit parameter for significantly intense reflections: 1.519
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No