Information card for entry 2240562

Structure parameters

• Chemical name: (1<i>S</i>,3<i>R</i>,8<i>R</i>,9<i>S</i>,10<i>R</i>)-10-Bromomethyl-2,2-dichloro-9,10-epoxy-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]dodecane
• Formula: C16 H23 Br Cl2 O
• Calculated formula: C16 H23 Br Cl2 O
• SMILES: [C@H]12[C@H]3[C@](CC[C@@]41C([C@@]4(CCCC2(C)C)C)(Cl)Cl)(CBr)O3
• Title of publication: Crystal structure of (1<i>S</i>,3<i>R</i>,8<i>R</i>,9<i>S</i>,10<i>R</i>)-10-bromomethyl-2,2-dichloro-9,10-epoxy-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]dodecane
• Authors of publication: Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o284 - o285
• a: 8.8748 ± 0.0005 Å
• b: 11.2102 ± 0.0006 Å
• c: 16.8597 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1677.34 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0374
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes