Information card for entry 1543817

Structure parameters

• Formula: C21 H22 Br N O3 S
• Calculated formula: C21 H22 Br N O3 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N1[C@H]2CCC[C@@H]([C@H]2[C@H](c2ccccc2)C1=O)Br.c1(ccc(C)cc1)S(=O)(=O)N1[C@@H]2CCC[C@H]([C@@H]2[C@@H](c2ccccc2)C1=O)Br
• Title of publication: Iron(II) Halide Promoted Cyclization of Cyclic 2-Enynamides: Stereoselective Synthesis of Halogenated Bicyclic γ-Lactams.
• Authors of publication: Yeh, Ming-Chang P; Shiue, Yuan-Shin; Lin, Hsin-Hui; Yu, Tzu-Yu; Hu, Ting-Chia; Hong, Jia-Jyun
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 2407 - 2410
• a: 23.544 ± 0.002 Å
• b: 6.96 ± 0.0005 Å
• c: 24.234 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3971.1 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No