Information card for entry 7153292

Structure parameters

• Formula: C27 H27 N O6 S
• Calculated formula: C27 H27 N O6 S
• SMILES: S(=O)(=O)(N1[C@H]([C@H](CC1=O)c1ccc(OC)cc1)/C=C/c1ccc(OC)cc1)c1ccc(OC)cc1.S(=O)(=O)(N1[C@@H]([C@@H](CC1=O)c1ccc(OC)cc1)/C=C/c1ccc(OC)cc1)c1ccc(OC)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: 18.498 ± 0.011 Å
• b: 6.806 ± 0.004 Å
• c: 20.715 ± 0.013 Å
• α: 90°
• β: 108.307 ± 0.011°
• γ: 90°
• Cell volume: 2476 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.279
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No