Information card for entry 7152484

Structure parameters

• Formula: C11 H9 N3 O2
• Calculated formula: C11 H9 N3 O2
• SMILES: O=C1c2ccccc2C(=O)N2NCCN=C12
• Title of publication: Synthesis of 1,2,4-triazines and the triazinoisoquinolinedione DEF ring system of noelaquinone.
• Authors of publication: Cao, Liming; Maciejewski, John P.; Elzner, Stephan; Amantini, David; Wipf, Peter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 30
• Pages of publication: 5811 - 5814
• a: 4.9819 ± 0.0005 Å
• b: 6.5576 ± 0.0006 Å
• c: 28.039 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 916.01 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No