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Information card for entry 1506091
Preview
| Coordinates | 1506091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-Thiophen-2-yl-2H-[1,2,3]triazole-4-carboxylic acid methyl ester |
|---|---|
| Formula | C8 H7 N3 O2.5 S |
| Calculated formula | C8 H7 N3 O2.5 S |
| Title of publication | [3+2] cycloaddition reactions in the solid-phase synthesis of 1,2,3-triazoles. |
| Authors of publication | Gao, Yongnian; Lam, Yulin |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 15 |
| Pages of publication | 3283 - 3285 |
| a | 16.4842 ± 0.0006 Å |
| b | 16.4842 ± 0.0006 Å |
| c | 40.118 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 9440.7 ± 0.9 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.0864 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1487 |
| Weighted residual factors for all reflections included in the refinement | 0.1612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506091.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506091.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506091.cif |
| 47987 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506088, 1506089, 1506090, 1506091, 1506092, 1506093, 1506094, 1506095 via cif-deposit CGI script. |
1506091.cif |
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Users of the data should acknowledge the original authors of the
structural data.