Information card for entry 4033432

Structure parameters

• Formula: C25 H32 N2 O6 S
• Calculated formula: C25 H32 N2 O6 S
• SMILES: S(=O)(=O)(N(/C=C(/c1ccccc1)C(=O)OCC)CCNC(=O)OC(C)(C)C)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: 10.5391 ± 0.0004 Å
• b: 11.194 ± 0.0005 Å
• c: 12.4871 ± 0.0006 Å
• α: 102.315 ± 0.004°
• β: 109.424 ± 0.004°
• γ: 105.574 ± 0.004°
• Cell volume: 1261.89 ± 0.12 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No