Information card for entry 7154263

Structure parameters

• Formula: C27 H25 N O6 S
• Calculated formula: C27 H25 N O6 S
• SMILES: S(=O)(=O)(N1C(=O)[C@@H]([C@H](C=C1c1ccccc1)C(=O)OCC)c1ccc(OC)cc1)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: 5.5082 ± 0.0017 Å
• b: 10.112 ± 0.002 Å
• c: 11.961 ± 0.002 Å
• α: 66.024 ± 0.017°
• β: 83.58 ± 0.03°
• γ: 78.23 ± 0.02°
• Cell volume: 595.6 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No