Information card for entry 7050273

Structure parameters

• Formula: C10 H10 N4 O
• Calculated formula: C10 H10 N4 O
• SMILES: n1c(ccc2c1nc(N)cc2)NC(=O)C
• Title of publication: Multiple hydrogen bonds and tautomerism in naphthyridine derivatives
• Authors of publication: Carmen Alvarez-Rua; Santiago García-Granda; Shyamaprosad Goswami; Reshmi Mukherjee; Swapan Dey; Rosa M. Claramunt; M. Dolores Santa María; Isabel Rozas; Nadine Jagerovic; Ibon Alkorta; José Elguero
• Journal of publication: New J. Chem.
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 700 - 707
• a: 19.001 ± 0.003 Å
• b: 25.829 ± 0.008 Å
• c: 7.844 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3849.7 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No