Information card for entry 4037380

Structure parameters

• Formula: C21 H13 N3 O4
• Calculated formula: C21 H13 N3 O4
• SMILES: O=C(c1n2c(nc1c1cc(N(=O)=O)ccc1)cccc2)C(=O)c1ccccc1
• Title of publication: FeCl₃-Catalyzed Cross-Dehydrogenative Coupling between Imidazoheterocycles and Oxoaldehydes.
• Authors of publication: Samanta, Sadhanendu; Mondal, Susmita; Santra, Sougata; Kibriya, Golam; Hajra, Alakananda
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 20
• Pages of publication: 10088 - 10093
• a: 11.5675 ± 0.0007 Å
• b: 11.2489 ± 0.0006 Å
• c: 14.0766 ± 0.0008 Å
• α: 90°
• β: 110.77 ± 0.003°
• γ: 90°
• Cell volume: 1712.63 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0818
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.637
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No