Information card for entry 7154609

Structure parameters

• Formula: C16 H9 N3 O2
• Calculated formula: C16 H9 N3 O2
• SMILES: C1(=O)c2ccccc2C(=O)c2c1n(c1ccccc1)nn2
• Title of publication: Metal-free cycloaddition to synthesize naphtho[2,3-d][1,2,3]triazole-4,9-diones.
• Authors of publication: Chen, Ping-Fan; Kuo, Kung-Kai; Vandavasi, Jaya Kishore; Boominathan, Siva Senthil Kumar; Chen, Chung-Yu; Wang, Jeh-Jeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 35
• Pages of publication: 9261 - 9266
• a: 23.897 ± 0.017 Å
• b: 6.42 ± 0.005 Å
• c: 8.292 ± 0.006 Å
• α: 90°
• β: 95.275 ± 0.011°
• γ: 90°
• Cell volume: 1266.8 ± 1.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No