Information card for entry 7121022

Structure parameters

• Formula: C27 H25 Cl N3 O3
• Calculated formula: C28 H25 Cl N2 O3
• SMILES: Clc1cc2N(C(=O)[C@@](NC(=O)OC(C)(C)C)(c2cc1)C#Cc1ccccc1)Cc1ccccc1
• Title of publication: Copper/guanidine-catalyzed asymmetric alkynylation of isatin-derived ketimines.
• Authors of publication: Chen, Quangang; Xie, Lihua; Li, Zhaojing; Tang, Yu; Zhao, Peng; Lin, Lili; Feng, Xiaoming; Liu, Xiaohua
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 678 - 681
• a: 11.5916 ± 0.0002 Å
• b: 14.491 ± 0.0004 Å
• c: 14.7866 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2483.76 ± 0.1 ų
• Cell temperature: 296.31 ± 0.1 K
• Ambient diffraction temperature: 296.31 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0461
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No