Information card for entry 1555103

Structure parameters

• Formula: C22 H21 N O3 S
• Calculated formula: C22 H21 N O3 S
• SMILES: c12c(cc(cc1)C(=O)OC)[C@@H]1[C@H]3C=C[C@@H]([C@@H]1c1c(cccc1)[S@](C)(=N2)=O)C3.c12c(cc(cc1)C(=O)OC)[C@H]1[C@@H]3C=C[C@H]([C@H]1c1c(cccc1)[S@@](C)(=N2)=O)C3
• Title of publication: Pd/P/dba-Promoted cascade annulations to produce fused medium-sized sulfoximine polyheterocycles
• Authors of publication: Chen, Xiaoyan; Zhou, Hao; Chen, Zhiyuan
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3415
• a: 19.5977 ± 0.0012 Å
• b: 8.1238 ± 0.0004 Å
• c: 23.2996 ± 0.0012 Å
• α: 90°
• β: 90.182 ± 0.005°
• γ: 90°
• Cell volume: 3709.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No