Information card for entry 4026187

Structure parameters

• Formula: C23 H26 N2 O6 S
• Calculated formula: C23 H26 N2 O6 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N[C@H]([C@@H](C(=O)C)CN1C(=O)CCC1=O)c1ccc(cc1)OC.c1(ccc(C)cc1)S(=O)(=O)N[C@@H]([C@H](C(=O)C)CN1C(=O)CCC1=O)c1ccc(cc1)OC
• Title of publication: Organocatalytic Tandem Three-Component Reaction of Imine, Alkyl Vinyl Ketone, and Imide via aza-Baylis-Hillman Reaction
• Authors of publication: Siang-en Syu; Yu-Ting Lee; Yeong-Jiunn Jang; Wenwei Lin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2888 - 2891
• a: 28.1546 ± 0.0007 Å
• b: 8.2808 ± 0.0002 Å
• c: 21.8419 ± 0.0005 Å
• α: 90°
• β: 118.169 ± 0.001°
• γ: 90°
• Cell volume: 4489.14 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No