Information card for entry 7117623

Structure parameters

• Formula: C28 H27 N O5 S
• Calculated formula: C28 H27 N O5 S
• SMILES: S(=O)(=O)(N1[C@H]([C@@H](c2ccccc12)CC(=O)c1ccccc1)/C=C/C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]([C@H](c2ccccc12)CC(=O)c1ccccc1)/C=C/C(=O)OCC)c1ccc(cc1)C
• Title of publication: Phosphine-catalyzed [4+1] annulation of 2-tosylaminochalcones with allenoates: synthesis of trans-2,3-disubstitued indolines.
• Authors of publication: Gao, Zhenzhen; Wang, Chang; Yuan, Chunhao; Zhou, Leijie; Xiao, Yumei; Guo, Hongchao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 63
• Pages of publication: 12653 - 12656
• a: 10.29 ± 0.003 Å
• b: 16.124 ± 0.004 Å
• c: 15.403 ± 0.004 Å
• α: 90°
• β: 106.6 ± 0.003°
• γ: 90°
• Cell volume: 2449.1 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0644
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No