Information card for entry 7153291

Structure parameters

• Formula: C26 H27 N O4 S
• Calculated formula: C26 H27 N O4 S
• SMILES: S(=O)(=O)(N[C@H](/C=C/c1ccccc1)[C@@H](CC(=O)OC)c1ccccc1)c1ccc(C)cc1.S(=O)(=O)(N[C@@H](/C=C/c1ccccc1)[C@H](CC(=O)OC)c1ccccc1)c1ccc(C)cc1
• Title of publication: A novel pseudo four component reaction involving homoenolate for the synthesis of gamma-aminobutyric acid (GABA) derivatives.
• Authors of publication: Nair, Vijay; Varghese, Vimal; Babu, Beneesh P.; Sinu, C. R.; Suresh, Eringathodi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 761 - 764
• a: 43.586 ± 0.009 Å
• b: 5.4702 ± 0.0012 Å
• c: 22.829 ± 0.005 Å
• α: 90°
• β: 117.916 ± 0.004°
• γ: 90°
• Cell volume: 4809.6 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1986
• Residual factor for significantly intense reflections: 0.165
• Weighted residual factors for significantly intense reflections: 0.3653
• Weighted residual factors for all reflections included in the refinement: 0.3815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.261
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No