Information card for entry 2236880

Structure parameters

• Chemical name: (1<i>S</i>,3<i>R</i>,8<i>R</i>)-2,2-Dibromo-3,7,7,10- tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-en-11-one
• Formula: C16 H22 Br2 O
• Calculated formula: C16 H22 Br2 O
• SMILES: [C@@]123C([C@@]1(CCCC([C@H]2C=C(C(=O)C3)C)(C)C)C)(Br)Br
• Title of publication: (1<i>S</i>,3<i>R</i>,8<i>R</i>)-2,2-Dibromo-3,7,7,10-tetramethyltricyclo[6.4.0.0^1,3^]dodec-9-en-11-one
• Authors of publication: Oukhrib, Abdelouahd; Benharref, Ahmed; Saadi, Mohamed; El Ammari, Lahcen; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3341 - o3342
• a: 6.7369 ± 0.0001 Å
• b: 14.7635 ± 0.0003 Å
• c: 16.3543 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1626.6 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes