Information card for entry 1566049

Structure parameters

• Formula: C20 H27 N O5
• Calculated formula: C20 H27 N O5
• SMILES: O1[C@@H](c2ccccc2)[C@@H](OCC1)CC(=O)C(C(=O)N1CCOCC1)(C)C.O1[C@H](c2ccccc2)[C@H](OCC1)CC(=O)C(C(=O)N1CCOCC1)(C)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: 11.6377 ± 0.0004 Å
• b: 19.035 ± 0.0007 Å
• c: 18.0198 ± 0.0007 Å
• α: 90°
• β: 107.936 ± 0.004°
• γ: 90°
• Cell volume: 3797.8 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections: 0.1517
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No