Information card for entry 4036271

Structure parameters

• Formula: C11 H12 Cl3 N O2
• Calculated formula: C11 H12 Cl3 N O2
• SMILES: ClC(Cl)(Cl)C1O[C@]2([C@@](O)(N=1)C=C(C=C2C)C)C.ClC(Cl)(Cl)C1O[C@@]2([C@](O)(N=1)C=C(C=C2C)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: 14.3724 ± 0.0017 Å
• b: 15.465 ± 0.0019 Å
• c: 11.7888 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2620.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No