Information card for entry 1556051

Structure parameters

• Formula: C33 H26 Cl N O4 S
• Calculated formula: C33 H26 Cl N O4 S
• SMILES: Clc1ccc(C(=O)C(=C2\N3S(=O)(=O)c4c([C@]53[C@@H]([C@H](C2)c2ccc(OC)cc2)c2ccccc52)cccc4)\C)cc1
• Title of publication: Enantioselective Synthesis of Tetrahydropyridines/Piperidines via Stepwise [4 + 2]/[2 + 2] Cyclizations.
• Authors of publication: Wang, Zhen; Xu, Huacheng; Su, Qin; Hu, Ping; Shao, Pan-Lin; He, Yun; Lu, Yixin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3111 - 3114
• a: 8.9355 ± 0.0005 Å
• b: 14.869 ± 0.0006 Å
• c: 20.8047 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2764.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No