Information card for entry 7154264

Structure parameters

• Formula: C26 H23 N O6 S
• Calculated formula: C26 H23 N O6 S
• SMILES: S(=O)(=O)(N1C(=O)[C@@H]([C@H]([C@@H]2O[C@]12c1ccccc1)C(=O)OCC)c1ccccc1)c1ccccc1
• Title of publication: Exploring the scope of the isothiourea-mediated synthesis of dihydropyridinones.
• Authors of publication: Yeh, Pei-Pei; Daniels, David S. B.; Fallan, Charlene; Gould, Eoin; Simal, Carmen; Taylor, James E.; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2177 - 2191
• a: 12.537 ± 0.003 Å
• b: 8.0131 ± 0.0015 Å
• c: 12.749 ± 0.004 Å
• α: 90°
• β: 111.21 ± 0.007°
• γ: 90°
• Cell volume: 1194 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No