Information card for entry 7224949

Structure parameters

• Chemical name: (S)-tert-butyl 3-(2-(4-chlorophenyl)-2-oxoethyl)-2-oxo-3-(10-oxo-9,10-dihydroanthr acen-9-yl)indoline-1-carboxylate
• Formula: C35 H28 Cl N O5
• Calculated formula: C35 H28 Cl N O5
• SMILES: Clc1ccc(C(=O)C[C@]2(C(=O)N(c3c2cccc3)C(=O)OC(C)(C)C)C2c3c(C(=O)c4c2cccc4)cccc3)cc1
• Title of publication: Bifunctional thiourea catalyzed asymmetric Michael addition of anthrone to methyleneindolinones
• Authors of publication: Zhao, Huaili; Xiao, Mingyan; Xu, Lubin; Wang, Liang; Xiao, Jian
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 45
• Pages of publication: 38558
• a: 9.6372 ± 0.0004 Å
• b: 15.6851 ± 0.0007 Å
• c: 9.8491 ± 0.0004 Å
• α: 90°
• β: 100.796 ± 0.0011°
• γ: 90°
• Cell volume: 1462.44 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2112
• Weighted residual factors for all reflections included in the refinement: 0.2394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No