Information card for entry 7120717

Structure parameters

• Chemical name: E)-1-(2,4-Dinitrophenyl)-2-(((3S,4R)-3-methyl-4-phenyl-6-(4-(trifluoromethyl)phenyl)-3,4-dihydro-2H-thiopyran-3-yl)methylene)hydrazine
• Formula: C27 H23 F3 N4 O4 S
• Calculated formula: C27 H23 F3 N4 O4 S
• SMILES: S1C[C@@]([C@H](C=C1c1ccc(C(F)(F)F)cc1)c1ccccc1)(C)C/C=N/Nc1c(N(=O)=O)cc(N(=O)=O)cc1
• Title of publication: The first organocatalytic, ortho-regioselective inverse-electron-demand hetero-Diels-Alder reaction
• Authors of publication: Hejmanowska, Joanna; Jasiński, Marcin; Wojciechowski, Jakub; Mlostoń, Grzegorz; Albrecht, Lukasz
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 6.72742 ± 0.00006 Å
• b: 18.3659 ± 0.0002 Å
• c: 51.8482 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6406.11 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0384
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No