Information card for entry 1555563

Structure parameters

• Formula: C20 H15 Cl2 N O4 S
• Calculated formula: C20 H15 Cl2 N O4 S
• SMILES: Clc1cc([C@@H]2C(=C[C@H]3N4S(=O)(=O)c5ccccc5[C@]34C2)C(=O)OC)ccc1Cl
• Title of publication: Sequential Annulation Domino Reaction of Sulfur Ylides and α,β-Unsaturated Cyclic Ketimines: Synthesis of Cyclic 2-Alkenyl Aziridines.
• Authors of publication: Jia, Penghao; Huang, You
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 2475 - 2478
• a: 15.368 ± 0.003 Å
• b: 8.0607 ± 0.0016 Å
• c: 16.717 ± 0.003 Å
• α: 90°
• β: 114.31 ± 0.03°
• γ: 90°
• Cell volume: 1887.2 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.1053
• Residual factor for significantly intense reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.249
• Weighted residual factors for all reflections included in the refinement: 0.2526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No