Information card for entry 1520686

Structure parameters

• Formula: C33 H30 N2 O6 S2
• Calculated formula: C33 H30 N2 O6 S2
• SMILES: S(=O)(=O)(NC1=C(CC(=C(N1S(=O)(=O)c1ccc(cc1)C)c1ccccc1)C(=O)OC)c1ccccc1)c1ccc(cc1)C
• Title of publication: Three-Component Functionalized Dihydropyridine Synthesis via a Formal Inverse Electron-Demand Hetero-Diels-Alder Reaction.
• Authors of publication: Yan, Xiaonan; Ling, Fei; Zhang, Yuchen; Ma, Cheng
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 14
• Pages of publication: 3536 - 3539
• a: 10.7946 ± 0.0006 Å
• b: 12.4093 ± 0.0006 Å
• c: 13.1553 ± 0.0007 Å
• α: 76.627 ± 0.005°
• β: 68.739 ± 0.005°
• γ: 81.216 ± 0.004°
• Cell volume: 1593.12 ± 0.16 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No