Information card for entry 4514202

Structure parameters

• Formula: C30 H30 Cl N3 O4
• Calculated formula: C30 H30 Cl N3 O4
• SMILES: Clc1ccc2c(CCOC3(NC(=O)OC(C)(C)C)C(=O)N(c4c3cccc4)Cc3ccccc3)c[nH]c2c1
• Title of publication: Catalyst-Controlled Chemoselective and Enantioselective Reactions of Tryptophols with Isatin-Derived Imines
• Authors of publication: Jiang, Fei; Zhao, Dan; Yang, Xue; Yuan, Fu-Ru; Mei, Guang-Jian; Shi, Feng
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 6984
• a: 9.6201 ± 0.001 Å
• b: 10.3131 ± 0.0012 Å
• c: 14.6525 ± 0.0017 Å
• α: 78.547 ± 0.009°
• β: 72.894 ± 0.009°
• γ: 89.686 ± 0.009°
• Cell volume: 1359.6 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.2112
• Weighted residual factors for all reflections included in the refinement: 0.2377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No