Information card for entry 7152483

Structure parameters

• Formula: C18 H16 N3 O2
• Calculated formula: C18 H16 N3 O2
• SMILES: N12N(Cc3ccccc3)CCN=C1C(=O)c1c(C2=O)cccc1
• 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: 17.193 ± 0.004 Å
• b: 4.8775 ± 0.0012 Å
• c: 17.519 ± 0.004 Å
• α: 90°
• β: 102.213 ± 0.014°
• γ: 90°
• Cell volume: 1435.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.1448
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No