Information card for entry 2001189

Structure parameters

• Formula: C13 H12 N4 O2
• Calculated formula: C13 H12 N4 O2
• SMILES: Cc1cccc2c1nc1c(n2)C(=O)N(C(=O)N1C)C
• Title of publication: Structure of 1,3,9-trimethylalloxazine
• Authors of publication: Ertan, A.; Koziol, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 12
• Pages of publication: 2179 - 2181
• a: 7.052 ± 0.001 Å
• b: 7.616 ± 0.001 Å
• c: 22.429 ± 0.003 Å
• α: 90°
• β: 93.42 ± 0.01°
• γ: 90°
• Cell volume: 1202.5 ± 0.3 ų
• Cell temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.069
• Diffraction radiation wavelength: 1.54183 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No