Information card for entry 7117529

Structure parameters

• Formula: C26 H24 Br N O4 S
• Calculated formula: C26 H24 Br N O4 S
• SMILES: Brc1c([C@@H]2C(=CN(S(=O)(=O)c3ccc(cc3)C)C(=O)C2)Cc2ccccc2)cc(OC)cc1
• Title of publication: N-Heterocyclic carbene-catalyzed [3+3] cyclocondensation of bromoenals with aldimines: highly enantioselective synthesis of dihydropyridinones
• Authors of publication: Zhong-Hua Gao; Xiang-Yu Chen; Han-Ming Zhang; Song Ye
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 12040
• a: 17.678 ± 0.004 Å
• b: 9.856 ± 0.0019 Å
• c: 20.882 ± 0.004 Å
• α: 90°
• β: 103.673 ± 0.003°
• γ: 90°
• Cell volume: 3535.3 ± 1.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No