Information card for entry 1564333

Structure parameters

• Formula: C35 H34 Cl2 N2 O3 S
• Calculated formula: C35 H34 Cl2 N2 O3 S
• SMILES: ClCCl.S(=O)(=O)(C1=CN(C=C[C@H]1[C@@H](C(=O)NCc1ccccc1)c1ccc(cc1)C)Cc1ccccc1)c1ccccc1.ClCCl.S(=O)(=O)(C1=CN(C=C[C@@H]1[C@H](C(=O)NCc1ccccc1)c1ccc(cc1)C)Cc1ccccc1)c1ccccc1
• Title of publication: Catalytic Enantioselective Synthesis of 1,4-Dihydropyridines via the Addition of C(1)-Ammonium Enolates to Pyridinium Salts
• Authors of publication: McLaughlin, Calum; Bitai, Jacqueline; Barber, Lydia; Slawin, Alexandra; Smith, Andrew D.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 27.4341 ± 0.0008 Å
• b: 14.0679 ± 0.0004 Å
• c: 16.1319 ± 0.0005 Å
• α: 90°
• β: 96.078 ± 0.003°
• γ: 90°
• Cell volume: 6191 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No