Information card for entry 2235898

Structure parameters

• Chemical name: (<i>R</i>)-2-Methyl-5-[(<i>R</i>)-2,4,4,4-tetrachlorobutan-2-yl]cyclohex-2-enone
• Formula: C11 H14 Cl4 O
• Calculated formula: C11 H14 Cl4 O
• SMILES: Cl[C@@]([C@H]1CC(=O)C(=CC1)C)(CC(Cl)(Cl)Cl)C
• Title of publication: (<i>R</i>)-2-Methyl-5-[(<i>R</i>)-2,4,4,4-tetrachlorobutan-2-yl]cyclohex-2-enone
• Authors of publication: Boualy, Brahim; Harrad, Mohamed Anouar; El Firdoussi, Larbi; Ali, Mustapha Ait; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2451 - o2452
• a: 6.4976 ± 0.0006 Å
• b: 13.3343 ± 0.0016 Å
• c: 15.7648 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1365.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0486
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes