Information card for entry 4037146

Structure parameters

• Formula: C33 H30 N4 O3
• Calculated formula: C33 H30 N4 O3
• SMILES: O=C1N(c2c([C@@]31C(=C(N(C1=C3C(=O)CC(C1)(C)C)c1ccc(OC)cc1)N)C#N)cccc2)Cc1ccccc1
• Title of publication: Enantioselective Construction of Tetrahydroquinolin-5-one-Based Spirooxindole Scaffold via an Organocatalytic Asymmetric Multicomponent [3 + 3] Cyclization.
• Authors of publication: Zhu, Qiu-Ning; Zhang, Yu-Chen; Xu, Meng-Meng; Sun, Xiao-Xue; Yang, Xue; Shi, Feng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7898 - 7907
• a: 32.0719 ± 0.0007 Å
• b: 9.2396 ± 0.0002 Å
• c: 20.2331 ± 0.0004 Å
• α: 90°
• β: 109.779 ± 0.001°
• γ: 90°
• Cell volume: 5642 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No