Information card for entry 4031346

Structure parameters

• Formula: C19 H16 N2 O S
• Calculated formula: C19 H16 N2 O S
• SMILES: S(c1ccccc1)[C@@]1(c2c(N(C1=O)C)cccc2)n1cccc1
• Title of publication: Enantioselective Synthesis of 3,3-Disubstituted Oxindoles Bearing Two Different Heteroatoms at the C3 Position by Organocatalyzed Sulfenylation and Selenenylation of 3-Pyrrolyl-oxindoles.
• Authors of publication: You, Yong; Wu, Zhi-Jun; Wang, Zhen-Hua; Xu, Xiao-Ying; Zhang, Xiao-Mei; Yuan, Wei-Cheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 8470 - 8477
• a: 8.9434 ± 0.0003 Å
• b: 14.4008 ± 0.0004 Å
• c: 12.7837 ± 0.0004 Å
• α: 90°
• β: 93.624 ± 0.002°
• γ: 90°
• Cell volume: 1643.15 ± 0.09 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No