Information card for entry 4033433

Structure parameters

• Formula: C28 H32 N2 O6 S2
• Calculated formula: C28 H32 N2 O6 S2
• SMILES: S(=O)(=O)(N1CCCN(S(=O)(=O)c2ccc(cc2)C)C1C(C(=O)OCC)c1ccccc1)c1ccc(cc1)C
• 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: 13.3456 ± 0.0008 Å
• b: 10.2748 ± 0.0007 Å
• c: 19.6583 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2695.6 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No