Information card for entry 1555566

Structure parameters

• Chemical name: 2-Methylnaphthalen-1-yl(S,E)-4-(4-fluorophenyl)-2-{(S)-[(4-methylphenyl) sulfonamido](phenyl)methyl}but-3-enoate dimethyl sulfoxide solvate
• Formula: C37 H36 F N O5 S2
• Calculated formula: C37 H36 F N O5 S2
• SMILES: S(=O)(=O)(N[C@H](c1ccccc1)[C@H](/C=C/c1ccc(F)cc1)C(=O)Oc1c2ccccc2ccc1C)c1ccc(cc1)C.S(=O)(C)C.S(=O)(=O)(N[C@@H](c1ccccc1)[C@@H](/C=C/c1ccc(F)cc1)C(=O)Oc1c2ccccc2ccc1C)c1ccc(cc1)C.S(=O)(C)C
• Title of publication: Organocatalyzed Enantioselective Direct Mannich Reaction of α-Styrylacetates.
• Authors of publication: Guang, Jie; Rout, Saroj; Bihani, Manisha; Larson, Ariel J.; Arman, Hadi D.; Zhao, John C.-G.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2648 - 2651
• a: 8.6308 ± 0.0013 Å
• b: 13.95 ± 0.002 Å
• c: 15.866 ± 0.003 Å
• α: 102.47 ± 0.011°
• β: 103.64 ± 0.011°
• γ: 105.496 ± 0.013°
• Cell volume: 1707.7 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0749
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No