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Information card for entry 1552485
Preview
| Coordinates | 1552485.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H23 N3 O3 |
|---|---|
| Calculated formula | C20 H23 N3 O3 |
| SMILES | O(c1nc(ccc1C(=O)Nc1c(C2=NCCO2)cccc1)C)CCCC |
| Title of publication | Late-Stage C-H Functionalization of Nicotinamides for the Expedient Discovery of Novel Antifungal Leads. |
| Authors of publication | Wang, Guotong; Cui, Pengcheng; Bai, Hongjin; Wei, Sanyue; Li, Shengkun |
| Journal of publication | Journal of agricultural and food chemistry |
| Year of publication | 2019 |
| Journal volume | 67 |
| Journal issue | 43 |
| Pages of publication | 11901 - 11910 |
| a | 14.0408 ± 0.001 Å |
| b | 15.4293 ± 0.0013 Å |
| c | 16.5882 ± 0.0013 Å |
| α | 90° |
| β | 93.136 ± 0.006° |
| γ | 90° |
| Cell volume | 3588.3 ± 0.5 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0625 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation probe | x-ray |
| 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. |
1552485.cif |
| 223214 | 2019-11-04 | cif/ Updating files of 1552483, 1552484, 1552485, 1552486 Original log message: Adding full bibliography for 1552483--1552486.cif. |
1552485.cif |
| 219589 | 2019-10-28 | cif/ Adding structures of 1552485 via cif-deposit CGI script. |
1552485.cif |
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Users of the data should acknowledge the original authors of the
structural data.