Information card for entry 7222441

Structure parameters

• Formula: C26 H23 N O4 S
• Calculated formula: C26 H23 N O4 S
• SMILES: S(=O)(=O)(N1C(=C(C(C1=C)c1ccccc1)C(=O)OC)c1ccccc1)c1ccc(cc1)C
• Title of publication: Tridentate P,N,N-ligand promoted copper-catalyzed [3+2] cycloaddition of propargylic esters with β-enamino esters: synthesis of highly functionalized pyrroles
• Authors of publication: Li, Qing; Hou, Chuan-Jin; Hui, Yun-Ze; Liu, Yan-Jun; Yang, Rui-Feng; Hu, Xiang-Ping
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.9973 ± 0.0018 Å
• b: 19.663 ± 0.003 Å
• c: 11.499 ± 0.002 Å
• α: 90°
• β: 103.524 ± 0.002°
• γ: 90°
• Cell volume: 2197.8 ± 0.6 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• 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: 0.0577
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No