Information card for entry 4033429

Structure parameters

• Formula: C26 H27 N O5 S
• Calculated formula: C26 H27 N O5 S
• SMILES: S(=O)(=O)(N1[C@@H](O[C@@H](C1)c1ccccc1)[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: 8.552 ± 0.003 Å
• b: 14.315 ± 0.005 Å
• c: 19.352 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2369.1 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No