Information card for entry 7155924

Structure parameters

• Formula: C48 H51 N3 O8 S2
• Calculated formula: C48 H51 N3 O8 S2
• SMILES: c12ccccc1[C@@H]1[C@H]([C@H](N3CCC[C@H]3C(c3ccccc3)(c3ccccc3)OS(C)(C)C)OC(=C1)C(=O)OCC)[C@@H](c1ccc(cc1)N(=O)=O)N2S(=O)(=O)c1ccc(C)cc1
• Title of publication: Construction of Tetrahydropyranoquinoline Derivatives via an Asymmetric Organocatalytic aza-Michael-IED/HAD Cascade Reaction
• Authors of publication: Dai, Lu; Hou, Yuxuan; Zhang, Lvye; Chen, Zhangtao; Zeng, Xiaofei; Zhong, Guofu
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 11.213 ± 0.0004 Å
• b: 13.1574 ± 0.0005 Å
• c: 14.6972 ± 0.0004 Å
• α: 90°
• β: 95.529 ± 0.002°
• γ: 90°
• Cell volume: 2158.25 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No