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Information card for entry 1554813
Preview
| Coordinates | 1554813.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H16 Cl N3 O |
|---|---|
| Calculated formula | C17 H16 Cl N3 O |
| SMILES | Clc1ccc(c2n(c3ccc(OC)cc3)c(N)nc2C)cc1 |
| Title of publication | One-pot three-component strategy for functionalized 2-aminoimidazoles via ring opening of α-nitro epoxides. |
| Authors of publication | Guo, Xiao; Chen, Wenteng; Chen, Binhui; Huang, Wei; Qi, Weixing; Zhang, Guolin; Yu, Yongping |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 5 |
| Pages of publication | 1157 - 1159 |
| a | 8.6811 ± 0.0005 Å |
| b | 13.1015 ± 0.0008 Å |
| c | 15.2298 ± 0.0009 Å |
| α | 66.74 ± 0.006° |
| β | 82.416 ± 0.005° |
| γ | 77.876 ± 0.005° |
| Cell volume | 1553.57 ± 0.18 Å3 |
| Cell temperature | 171.6 K |
| Ambient diffraction temperature | 171.6 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0699 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554813.cif |
| 238134 | 2019-11-24 | cif/ Adding structures of 1554813 via cif-deposit CGI script. |
1554813.cif |
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Users of the data should acknowledge the original authors of the
structural data.