Information card for entry 2235035

Structure parameters

• Common name: 2,6-Bis-(methyl-DL-alanylcarbonyl)pyridine carboxylate
• Chemical name: Methyl 2-{6-[(1-methoxy-1-oxopropan-2-yl)aminocarbonyl]pyridine-2- carboxamido}propanoate
• Formula: C15 H19 N3 O6
• Calculated formula: C15 H19 N3 O6
• SMILES: O=C(N[C@H](C(=O)OC)C)c1nc(ccc1)C(=O)N[C@H](C(=O)OC)C
• Title of publication: Methyl 2-{6-[(1-methoxy-1-oxopropan-2-yl)aminocarbonyl]pyridine-2-carboxamido}propanoate
• Authors of publication: Al-Omar, Mohamed A.; Amr, Abdel-Galil E.; Ghabbour, Hazem A.; Chia, Tze Shyang; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1837 - o1838
• a: 8.9735 ± 0.0003 Å
• b: 20.7073 ± 0.0008 Å
• c: 10.4048 ± 0.0005 Å
• α: 90°
• β: 122.901 ± 0.003°
• γ: 90°
• Cell volume: 1623.29 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0673
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes