Information card for entry 2233995

Structure parameters

• Chemical name: Methyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate monohydrate
• Formula: C13 H16 N2 O4
• Calculated formula: C13 H16 N2 O4
• SMILES: c1(=O)c(cn(c2c1ccc(C)n2)CC)C(=O)OC.O
• Title of publication: Methyl 1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate monohydrate
• Authors of publication: Yasmeen, Rehana; Zia-ur-Rehman, Muhammad; Khattak, Muhammad Azim; Arshad, Muhammad Nadeem; Khan, Islam Ullah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o630 - o631
• a: 4.6989 ± 0.0001 Å
• b: 23.7246 ± 0.0007 Å
• c: 11.3635 ± 0.0003 Å
• α: 90°
• β: 91.646 ± 0.001°
• γ: 90°
• Cell volume: 1266.27 ± 0.06 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: 0.0762
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes