Information card for entry 4033430

Structure parameters

• Formula: C20 H23 N O4 S2
• Calculated formula: C20 H23 N O4 S2
• SMILES: S(=O)(=O)(N1[C@H](SCC1)[C@@H](C(=O)OCC)c1ccccc1)c1ccc(C)cc1.S(=O)(=O)(N1[C@@H](SCC1)[C@H](C(=O)OCC)c1ccccc1)c1ccc(C)cc1
• Title of publication: Diversity-Oriented Approach to N-Heterocyclic Compounds from α-Phenyl-β-enamino Ester via a Mitsunobu-Michael Reaction Sequence.
• Authors of publication: Khan, Hina P. A.; Chakraborty, Tushar Kanti
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2027 - 2039
• a: 16.1887 ± 0.0015 Å
• b: 6.0567 ± 0.0006 Å
• c: 21.921 ± 0.002 Å
• α: 90°
• β: 111.15 ± 0.003°
• γ: 90°
• Cell volume: 2004.6 ± 0.3 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: 0.0918
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No