Information card for entry 7155365

Structure parameters

• Common name: SKL-20150205
• Formula: C21 H22 N O5 S
• Calculated formula: C21 H22 N O5 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NC(C(=O)c1ccccc1)CC(=C)C(=O)OCC
• Title of publication: Synthesis of α-methylene-δ-oxo-γ-amino esters via Rh(ii)-catalyzed coupling of 1-sulfonyl-1,2,3-triazoles with Morita-Baylis-Hillman adducts.
• Authors of publication: Jeon, Hyun Ji; Kwak, Mi Soo; Jung, Da Jung; Bouffard, Jean; Lee, Sang-Gi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 47
• Pages of publication: 11238 - 11243
• a: 9.9971 ± 0.0002 Å
• b: 10.9922 ± 0.0002 Å
• c: 18.9189 ± 0.0003 Å
• α: 90°
• β: 93.6089 ± 0.001°
• γ: 90°
• Cell volume: 2074.88 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No