Information card for entry 1543816

Structure parameters

• Formula: C24 H28 Cl N O3 S
• Calculated formula: C24 H28 Cl N O3 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N1C(=O)[C@H](c2ccccc2)[C@H]2[C@@](C)(CC(C)(C)C[C@@H]12)Cl.c1(ccc(C)cc1)S(=O)(=O)N1C(=O)[C@@H](c2ccccc2)[C@@H]2[C@](C)(CC(C)(C)C[C@H]12)Cl
• 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: 11.767 ± 0.0003 Å
• b: 12.4537 ± 0.0004 Å
• c: 15.7544 ± 0.0004 Å
• α: 80.281 ± 0.001°
• β: 88.759 ± 0.001°
• γ: 84.902 ± 0.001°
• Cell volume: 2266.5 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No