Information card for entry 7155218

Structure parameters

• Formula: C23.5 H16.5 Br Cl1.5 N O3 S
• Calculated formula: C23.5 H16.5 Br Cl1.5 N O3 S
• SMILES: Brc1ccc([C@@H]2[C@H](C(=O)N3S(=O)(=O)c4c(C3=C2)cccc4)c2ccccc2)cc1.ClC(Cl)Cl
• Title of publication: Enantioselective isothiourea-catalysed trans-dihydropyridinone synthesis using saccharin-derived ketimines: scope and limitations.
• Authors of publication: Stark, Daniel G.; Young, Claire M.; O'Riordan, Timothy J C; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 34
• Pages of publication: 8068 - 8073
• a: 14.189 ± 0.003 Å
• b: 10.9261 ± 0.0018 Å
• c: 14.233 ± 0.003 Å
• α: 90°
• β: 93.14 ± 0.005°
• γ: 90°
• Cell volume: 2203.2 ± 0.8 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No