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Information card for entry 1550052
Preview
| Coordinates | 1550052.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | CYN-P1 |
|---|---|
| Formula | C17 H22 N5 O |
| Calculated formula | C17 H22 N5 O |
| SMILES | COc1ccc(cc1)CNc1c2c(ncn1)NCCCN(C2)C |
| Title of publication | Divergent Synthetic Pathway for Pyrimidine-Embedded Medium-Sized Azacycles through N-quaternizing Strategy |
| Authors of publication | Choi, Yoona; Kim, Heejun; Park, Seung Bum |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 9.7756 ± 0.0012 Å |
| b | 12.9665 ± 0.0016 Å |
| c | 12.9912 ± 0.0016 Å |
| α | 84.4412 ± 0.0012° |
| β | 86.9004 ± 0.0012° |
| γ | 84.193 ± 0.0012° |
| Cell volume | 1628.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1345 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1432 |
| Weighted residual factors for all reflections included in the refinement | 0.1765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211530 (current) | 2018-10-19 | cif/ Adding structures of 1550051, 1550052 via cif-deposit CGI script. |
1550052.cif |
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Users of the data should acknowledge the original authors of the
structural data.