Information card for entry 4034666

Structure parameters

• Formula: C24 H22 N2 O3 S
• Calculated formula: C24 H22 N2 O3 S
• SMILES: S1c2c([C@H](O)[C@@H](C(=O)N3c4ncccc4CC3)[C@@H]1c1ccc(OC)cc1)cccc2
• Title of publication: Chiral Bifunctional Amine-Squaramide-Catalyzed Highly Diastereo- and Enantioselective Michael/Aldol Cascade Reaction of 2-Mercaptobenzaldehyde and α,β-Unsaturated 7-Azaindoline Amides.
• Authors of publication: Zhang, Yan-Ping; You, Yong; Zhao, Jian-Qiang; Zhang, Xiao-Mei; Xu, Xiao-Ying; Yuan, Wei-Cheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 7984 - 7994
• a: 7.3559 ± 0.0003 Å
• b: 15.3767 ± 0.0004 Å
• c: 9.9606 ± 0.0004 Å
• α: 90°
• β: 109.59 ± 0.004°
• γ: 90°
• Cell volume: 1061.42 ± 0.07 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No