Information card for entry 1553848

Structure parameters

• Formula: C26 H20 Br N O4 S
• Calculated formula: C26 H20 Br N O4 S
• SMILES: Brc1ccc(C2C=C3N(S(=O)(=O)c4ccccc34)C(=C2C(=O)OCc2ccccc2)C)cc1
• Title of publication: Divergent synthesis of hydropyridine derivatives via nitrogen-containing Lewis base mediated regioselective [4 + 2] cyclizations
• Authors of publication: Jin, Hongxing; Li, Erqing; Huang, You
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 2216
• a: 9.3385 ± 0.0018 Å
• b: 11.1134 ± 0.0014 Å
• c: 11.912 ± 0.002 Å
• α: 69.983 ± 0.007°
• β: 88.735 ± 0.008°
• γ: 69.443 ± 0.007°
• Cell volume: 1080.8 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0323
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No