Information card for entry 4036272

Structure parameters

• Formula: C11 H11 Cl4 N O2
• Calculated formula: C11 H11 Cl4 N O2
• SMILES: ClC(Cl)(Cl)C1O[C@]2(C(=O)C=C([C@H](Cl)[C@]2(N=1)C)C)C.ClC(Cl)(Cl)C1O[C@@]2(C(=O)C=C([C@@H](Cl)[C@@]2(N=1)C)C)C
• Title of publication: Competitive Pseudopericyclic [3,3]- and [3,5]-Sigmatropic Rearrangements of Trichloroacetimidates.
• Authors of publication: Sharma, Shikha; Rajale, Trideep; Unruh, Daniel K.; Birney, David M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 23
• Pages of publication: 11734 - 11743
• a: 10.143 ± 0.0017 Å
• b: 14.482 ± 0.003 Å
• c: 10.4728 ± 0.0018 Å
• α: 90°
• β: 114.874 ± 0.002°
• γ: 90°
• Cell volume: 1395.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No