Information card for entry 2239310

Structure parameters

• Chemical name: (1<i>R</i>,4<i>R</i>,6<i>S</i>,7<i>R</i>)-5,5-Dibromo-1,4,8,8-tetramethyltricyclo[5.4.1.0^4,6^]dodecan-12-one
• Formula: C16 H24 Br2 O
• Calculated formula: C16 H24 Br2 O
• SMILES: O=C1[C@@H]2[C@@H]3C([C@@]3(CC[C@@]1(C)CCCC2(C)C)C)(Br)Br
• Title of publication: (1<i>R</i>,4<i>R</i>,6<i>S</i>,7<i>R</i>)-5,5-Dibromo-1,4,8,8-tetramethyltricyclo[5.4.1.0^4,6^]dodecan-12-one
• Authors of publication: Zaki, Mohamed; Benharref, Ahmed; Daran, Jean-Claude; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o526
• a: 6.655 ± 0.0003 Å
• b: 9.4142 ± 0.0004 Å
• c: 12.9389 ± 0.0013 Å
• α: 86.008 ± 0.006°
• β: 83.921 ± 0.006°
• γ: 89.511 ± 0.004°
• Cell volume: 804.13 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes