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Information card for entry 7159701
Preview
| Coordinates | 7159701.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H12 N4 |
|---|---|
| Calculated formula | C16 H12 N4 |
| SMILES | n12nn3nc4c(c3c1c1c(cccc1)CC2)cccc4 |
| Title of publication | Facile preparation of polycyclic halogen-substituted 1,2,3-triazoles by using intramolecular Huisgen cycloaddition. |
| Authors of publication | Kobayashi, Kazuki; Kasakura, Nozomi; Kikukawa, Seiya; Matsumoto, Shota; Karasawa, Satoru; Hata, Takeshi |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2023 |
| Journal volume | 21 |
| Journal issue | 48 |
| Pages of publication | 9610 - 9615 |
| a | 9.3536 ± 0.0003 Å |
| b | 10.4366 ± 0.0003 Å |
| c | 13.3657 ± 0.0004 Å |
| α | 78.907 ± 0.002° |
| β | 79.54 ± 0.003° |
| γ | 76.41 ± 0.003° |
| Cell volume | 1231.75 ± 0.07 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 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 | 0.0699 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1376 |
| Weighted residual factors for all reflections included in the refinement | 0.1434 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288894 (current) | 2024-01-06 | cif/ Updating files of 7159699, 7159700, 7159701 Original log message: Adding full bibliography for 7159699--7159701.cif. |
7159701.cif |
| 287853 | 2023-11-29 | cif/ Adding structures of 7159699, 7159700, 7159701 via cif-deposit CGI script. |
7159701.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.