Information card for entry 4032153

Structure parameters

• Formula: C19 H15 N3 O3
• Calculated formula: C19 H15 N3 O3
• SMILES: O=C(OCC)c1nnc(nc1C(=O)c1ccccc1)c1ccccc1
• Title of publication: Unexpected O-H Insertion of Rhodium-Azavinylcarbenes with N-Acylhydrazones: Divergent Synthesis of 3,6-Disubstituted- and 3,5,6-Trisubstituted-1,2,4-Triazines.
• Authors of publication: Meng, Jiang; Wen, Min; Zhang, Shiwei; Pan, Peiwen; Yu, Xingxin; Deng, Wei-Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1676 - 1687
• a: 7.8797 ± 0.0011 Å
• b: 10.6151 ± 0.0016 Å
• c: 19.258 ± 0.003 Å
• α: 90°
• β: 96.963 ± 0.003°
• γ: 90°
• Cell volume: 1598.9 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 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: 0.0784
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No