Information card for entry 2236924

Structure parameters

• Chemical name: (1<i>S</i>,3<i>R</i>,8<i>R</i>)-2,2-Dibromo-10-bromomethyl-3,7,7- trimethyltricyclo[6.4.0.0^1,3^]dodec-9-ene
• Formula: C16 H23 Br3
• Calculated formula: C16 H23 Br3
• SMILES: C[C@@]12[C@@]3(C1(Br)Br)[C@@H](C(CCC2)(C)C)C=C(CC3)CBr
• Title of publication: (1<i>S</i>,3<i>R</i>,8<i>R</i>)-2,2-Dibromo-10-bromomethyl-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]dodec-9-ene
• Authors of publication: Oukhrib, Abdelouahd; Benharref, Ahmed; Saadi, Mohamed; Daran, Jean-Claude; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3394 - o3395
• a: 9.2614 ± 0.0005 Å
• b: 12.8215 ± 0.0008 Å
• c: 14.3966 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1709.52 ± 0.19 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes