Information card for entry 4037872

Structure parameters

• Formula: C31 H34 Cl N3 O4 S
• Calculated formula: C31 H34 Cl N3 O4 S
• SMILES: S(=O)(=O)(N1C=C([C@]2(c3c(N([C@@H]2NC(=O)OC(C)(C)C)C)cccc3)CC1)c1ccc(Cl)cc1)c1ccc(cc1)C.S(=O)(=O)(N1C=C([C@@]2(c3c(N([C@H]2NC(=O)OC(C)(C)C)C)cccc3)CC1)c1ccc(Cl)cc1)c1ccc(cc1)C
• Title of publication: Diastereoselective Syntheses of Spiro[indoline-3,4'-pyridin]-2-yl)carbamates via AgOTf/Ph3P-Catalyzed Tandem Cyclizations of Tryptamine-Ynesulfonamides.
• Authors of publication: Liang, Guoduan; Pang, Yadong; Ji, Yanjun; Zhuang, Kaitong; Li, Linji; Xie, Fukai; Yang, Lu; Cheng, Maosheng; Lin, Bin; Liu, Yongxiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 11.4939 ± 0.0005 Å
• b: 25.4522 ± 0.001 Å
• c: 19.9319 ± 0.0009 Å
• α: 90°
• β: 95.614 ± 0.004°
• γ: 90°
• Cell volume: 5803 ± 0.4 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No