Information card for entry 4036269

Structure parameters

• Formula: C14 H14 Cl3 N O2
• Calculated formula: C14 H14 Cl3 N O2
• SMILES: ClC(Cl)(Cl)C1=N[C@@]2(O)[C@H]3[C@H]4[C@@H]([C@H](C=C3)[C@]2(O1)C)CC=C4.ClC(Cl)(Cl)C1=N[C@]2(O)[C@@H]3[C@@H]4[C@H]([C@@H](C=C3)[C@@]2(O1)C)CC=C4
• 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: 7.9798 ± 0.0012 Å
• b: 16.263 ± 0.003 Å
• c: 11.1573 ± 0.0017 Å
• α: 90°
• β: 101.434 ± 0.0018°
• γ: 90°
• Cell volume: 1419.2 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No