Information card for entry 7050272

Structure parameters

• Formula: C24 H26 N8 O5
• Calculated formula: C24 H26 N8 O5
• SMILES: N(C(=O)C)c1nc2nc(NC(=O)C)ccc2cc1.N(C(=O)C)c1nc2nc(NC(=O)C)ccc2cc1.O
• 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: 27.863 ± 0.0005 Å
• b: 11.4857 ± 0.0002 Å
• c: 7.5182 ± 0.0001 Å
• α: 90°
• β: 93.915 ± 0.001°
• γ: 90°
• Cell volume: 2400.41 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0697
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No