Information card for entry 7127416

Structure parameters

• Formula: C22 H25 N3 O6 S
• Calculated formula: C22 H25 N3 O6 S
• SMILES: S(=O)(=O)(Nc1cc2c(O[C@]34ON=C([C@@]24CC(=O)N3)C(C)(C)C)cc1)c1ccc(cc1)C.O
• Title of publication: Enantioselective dearomative [3+2] annulation of 5-amino-isoxazoles with quinone monoimines.
• Authors of publication: Liu, Hui; Yan, Yingkun; Zhang, Jiayan; Liu, Min; Cheng, Shaobing; Wang, Zhouyu; Zhang, Xiaomei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 88
• Pages of publication: 13591 - 13594
• a: 11.6772 ± 0.0005 Å
• b: 6.3645 ± 0.0004 Å
• c: 15.4108 ± 0.0007 Å
• α: 90°
• β: 93.913 ± 0.004°
• γ: 90°
• Cell volume: 1142.65 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No