Information card for entry 4103461

Structure parameters

• Formula: C15 H18 N2 O5
• Calculated formula: C15 H18 N2 O5
• SMILES: O=c1n(ccc2ncc(OCCOC)cc12)[C@@H](C(=O)OC)C
• Title of publication: Magnesium Coordination-Directed N-Selective Stereospecific Alkylation of 2-Pyridones, Carbamates, and Amides Using α-Halocarboxylic Acids
• Authors of publication: Yuan-Qing Fang; Matthew M. Bio; Karl B. Hansen; Matthew S. Potter; Andrew Clausen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15525 - 15527
• a: 7.112 ± 0.0001 Å
• b: 12.9684 ± 0.001 Å
• c: 16.4161 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1514.08 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No