Information card for entry 1517193

Structure parameters

• Formula: C31 H36 Cl N O6 S2
• Calculated formula: C31 H36 Cl N O6 S2
• SMILES: S1(=O)(=O)N2C(=C[C@H](c3ccc(Cl)cc3)C([C@@H]2CCOS(=O)(=O)C[C@]23C(=O)C[C@H](C2(C)C)CC3)(C)C)c2c1cccc2
• Title of publication: β,γ-Regioselective Inverse-Electron-Demand Aza-Diels-Alder Reactions with α,β-Unsaturated Aldehydes via Dienamine Catalysis.
• Authors of publication: Gu, Jing; Ma, Chao; Li, Qing-Zhu; Du, Wei; Chen, Ying-Chun
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 3986 - 3989
• a: 34.7416 ± 0.0005 Å
• b: 11.7295 ± 0.0002 Å
• c: 7.4495 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3035.68 ± 0.08 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No