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Information card for entry 1554977
Preview
Coordinates | 1554977.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H17 N3 |
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Calculated formula | C22 H17 N3 |
SMILES | Nc1nc(nc(c1c1ccccc1)c1ccccc1)c1ccccc1 |
Title of publication | Utilization of nitriles as the nitrogen source: practical and economical construction of 4-aminopyrimidine and β-enaminonitrile skeletons |
Authors of publication | Zhu, Yingzu; Li, Yinghua; Xiang, Shiqun; Fan, Weibin; Jin, Jiang; Huang, Deguang |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2019 |
Journal volume | 6 |
Journal issue | 17 |
Pages of publication | 3071 |
a | 8.8058 ± 0.0008 Å |
b | 10.1568 ± 0.0009 Å |
c | 10.8636 ± 0.001 Å |
α | 112.118 ± 0.009° |
β | 90.659 ± 0.008° |
γ | 106.96 ± 0.008° |
Cell volume | 852.87 ± 0.15 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0765 |
Residual factor for significantly intense reflections | 0.0533 |
Weighted residual factors for significantly intense reflections | 0.1464 |
Weighted residual factors for all reflections included in the refinement | 0.1545 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.178 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1554977.html
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