Information card for entry 7128378

Structure parameters

• Formula: C20 H18 Br N O2 S
• Calculated formula: C20 H18 Br N O2 S
• SMILES: Brc1ccc(/C=C/C[C@]2(N=C(SC2)c2ccccc2)C(=O)OC)cc1
• Title of publication: Synergistic Cu/Pd-catalyzed asymmetric allylation: a facile access to α-quaternary cysteine derivatives.
• Authors of publication: Wu, Hui-Min; Zhang, Zongpeng; Wei, Liang; Dong, Xiu-Qin; Wang, Chun-Jiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 53
• Pages of publication: 6538 - 6541
• a: 7.6819 ± 0.0001 Å
• b: 5.895 ± 0.0001 Å
• c: 20.1743 ± 0.0001 Å
• α: 90°
• β: 91.416 ± 0.001°
• γ: 90°
• Cell volume: 913.31 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0214
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No