Information card for entry 2238705

Structure parameters

• Chemical name: (1<i>R</i>,4<i>R</i>,6<i>S</i>,7<i>S</i>)-5,5-Dichloro-1,4,8,8-tetramethyltricyclo[5.4.1^1,7^.0^4,6^]dodecan-12-one
• Formula: C16 H24 Cl2 O
• Calculated formula: C16 H24 Cl2 O
• SMILES: O=C1[C@@H]2[C@@H]3C([C@@]3(CC[C@@]1(C)CCCC2(C)C)C)(Cl)Cl
• Title of publication: (1<i>R</i>,4<i>R</i>,6<i>S</i>,7<i>S</i>)-5,5-Dichloro-1,4,8,8-tetramethyltricyclo[5.4.1^1,7^.0^4,6^]dodecan-12-one
• Authors of publication: Benharref, Ahmed; EL Karroumi, Jamal; Daran, Jean-Claude; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1703
• a: 6.5835 ± 0.0002 Å
• b: 9.2584 ± 0.0003 Å
• c: 12.8428 ± 0.0005 Å
• α: 85.14 ± 0.003°
• β: 84.795 ± 0.003°
• γ: 89.067 ± 0.003°
• Cell volume: 776.74 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No