Information card for entry 2238059

Structure parameters

• Chemical name: (1<i>S</i>,3<i>R</i>,8<i>R</i>)-2,2-Dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-en-11-one
• Formula: C16 H22 Cl2 O
• Calculated formula: C16 H22 Cl2 O
• SMILES: CC1=C[C@@H]2C(C)(C)CCC[C@@]3([C@@]2(CC1=O)C3(Cl)Cl)C
• Title of publication: (1<i>S</i>,3<i>R</i>,8<i>R</i>)-2,2-Dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-en-11-one
• Authors of publication: Ourhriss, Naja; Benharref, Ahmed; Oukhrib, Abdelouahd; Daran, Jean-Claude; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o830
• a: 8.878 ± 0.0003 Å
• b: 10.334 ± 0.0003 Å
• c: 8.923 ± 0.0003 Å
• α: 90°
• β: 108.805 ± 0.004°
• γ: 90°
• Cell volume: 774.94 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes