Information card for entry 2229575

Structure parameters

• Chemical name: (<i>S</i>)-4-(2-Chloropropan-2-yl)-1-(2,2,2-trichloroethyl)cyclohexene
• Formula: C11 H16 Cl4
• Calculated formula: C11 H16 Cl4
• SMILES: ClC(Cl)(Cl)CC1=CC[C@H](CC1)C(Cl)(C)C
• Title of publication: (<i>S</i>)-4-(2-Chloropropan-2-yl)-1-(2,2,2-trichloroethyl)cyclohexene
• Authors of publication: Boualy, Brahim; Harrad, Mohamed Anoir; Firdoussi, Larbi El; Ali, Mustapha Ait; Rizzoli, Corrado
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o960
• a: 10.6558 ± 0.0007 Å
• b: 10.3017 ± 0.0006 Å
• c: 6.3119 ± 0.0003 Å
• α: 90°
• β: 91.251 ± 0.005°
• γ: 90°
• Cell volume: 692.71 ± 0.07 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes