Information card for entry 1566046

Structure parameters

• Formula: C16 H19 N O3 S
• Calculated formula: C16 H19 N O3 S
• SMILES: S(c1c(C(=O)C[C@H]2OC[C@H]3N(C2)C(=O)CC3)cccc1)C
• Title of publication: Diverse saturated heterocycles from a hydroacylation/conjugate addition cascade
• Authors of publication: Iwumene, Ndidi U. N.; Moseley, Daniel. F.; Pullin, Robert D. C.; Willis, Michael C.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1504 - 1511
• a: 7.6588 ± 0.0004 Å
• b: 7.9714 ± 0.0003 Å
• c: 12.8907 ± 0.0005 Å
• α: 99.211 ± 0.003°
• β: 90.731 ± 0.004°
• γ: 99.142 ± 0.004°
• Cell volume: 766.39 ± 0.06 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections: 0.1129
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No