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Information card for entry 1550051
Preview
| Coordinates | 1550051.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | CYN-UP |
|---|---|
| Formula | C18 H23 N5 O |
| Calculated formula | C18 H23 N5 O |
| SMILES | COc1ccc(cc1)CN1c2c3c(ncn2)NCCCCN(C3)C1 |
| 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 | 8.8828 ± 0.0006 Å |
| b | 19.2484 ± 0.0013 Å |
| c | 10.8095 ± 0.0007 Å |
| α | 90° |
| β | 113.471 ± 0.004° |
| γ | 90° |
| Cell volume | 1695.3 ± 0.2 Å3 |
| 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0824 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1365 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| 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. |
1550051.cif |
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Users of the data should acknowledge the original authors of the
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