Information card for entry 4126688

Structure parameters

• Chemical name: Methyl 4-(1-oxo-4-phenyl-1-(pyrrolidin-1-yl)butan-2-yl)tetrahydro- 2H-pyran-4-carboxylate
• Formula: C21 H29 N O4
• Calculated formula: C21 H29 N O4
• Title of publication: Chemoselective Intermolecular Cross-Enolate-Type Coupling of Amides
• Authors of publication: Kaiser, Daniel; Teskey, Christopher J.; Adler, Pauline; Maulide, Nuno
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 6.0618 ± 0.0003 Å
• b: 18.1122 ± 0.001 Å
• c: 16.8821 ± 0.001 Å
• α: 90°
• β: 92.091 ± 0.003°
• γ: 90°
• Cell volume: 1852.29 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0604
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No