Information card for entry 1555751

Structure parameters

• Formula: C23 H29 Cl3 N2 O3 S
• Calculated formula: C23 H29 Cl3 N2 O3 S
• SMILES: S1(=O)(=O)N([C@H]2[C@]3(C([C@@H](C2)CC3)(C)C)C1)C(=O)[C@H]1N(c2ccccc2)CC=CC1.ClC(Cl)Cl
• Title of publication: Aryne-Mediated [2,3]-Sigmatropic Rearrangement of Tertiary Allylic Amines.
• Authors of publication: Zhang, Juan; Chen, Zhi-Xiong; Du, Ting; Li, Bing; Gu, Yonghong; Tian, Shi-Kai
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 4872 - 4875
• a: 10.8104 ± 0.0003 Å
• b: 11.1726 ± 0.0003 Å
• c: 21.1349 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2552.68 ± 0.12 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 6
• 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: 0.0815
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No