Information card for entry 2238826

Structure parameters

• Chemical name: (1<i>S</i>,3<i>R</i>,8<i>R</i>)-10-Bromomethyl-2,2-dichloro-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]dodec-9-ene
• Formula: C16 H23 Br Cl2
• Calculated formula: C16 H23 Br Cl2
• SMILES: BrCC1=C[C@H]2[C@@]3(CC1)[C@@](C3(Cl)Cl)(C)CCCC2(C)C
• Title of publication: Absolute configuration of (1<i>S</i>,3<i>R</i>,8<i>R</i>)-10-bromomethyl-2,2-dichloro-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]dodec-9-ene
• Authors of publication: Bimoussa, Abdoullah; Auhmani, Aziz; Ait Itto, My Youssef; Daran, Jean-Claude; Auhmani, Abdelwahed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1692 - o1693
• a: 9.1 ± 0.0002 Å
• b: 12.549 ± 0.0004 Å
• c: 14.407 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1645.22 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0281
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No