Information card for entry 4026188

Structure parameters

• Formula: C22 H24 N2 O5 S
• Calculated formula: C22 H24 N2 O5 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N[C@@H](c1ccccc1)[C@@H](C(=O)C)CN1C(=O)CCC1=O.c1(ccc(C)cc1)S(=O)(=O)N[C@H](c1ccccc1)[C@H](C(=O)C)CN1C(=O)CCC1=O
• 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: 10.0542 ± 0.0003 Å
• b: 18.2032 ± 0.0006 Å
• c: 23.872 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4369 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1332
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.2543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No