Information card for entry 1542689

Structure parameters

• Formula: C11 H10 N4 O3
• Calculated formula: C11 H10 N4 O3
• SMILES: O(c1ccc(Nc2ncccn2)c(N(=O)=O)c1)C
• Title of publication: Palladium(II)-Catalyzed, Heteroatom-Directed, Regioselective C-H Nitration of Anilines Using Pyrimidine as a Removable Directing Group.
• Authors of publication: Pawar, Govind Goroba; Brahmanandan, Abhilashamole; Kapur, Manmohan
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 448 - 451
• a: 10.487 ± 0.0012 Å
• b: 13.0919 ± 0.0016 Å
• c: 16.145 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2216.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1808
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1926
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No