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Information card for entry 1506092
Preview
| Coordinates | 1506092.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 2-Cyclohexylmethyl-5-phenyl-2H-[1,2,3]triazole-4-carbonitrile |
|---|---|
| Formula | C16 H12 N4 |
| Calculated formula | C16 H18 N4 |
| SMILES | c1(c2nn(nc2C#N)CC2CCCCC2)ccccc1 |
| 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 | 7.2348 ± 0.0004 Å |
| b | 11.4471 ± 0.0008 Å |
| c | 17.678 ± 0.0011 Å |
| α | 90° |
| β | 92.633 ± 0.002° |
| γ | 90° |
| Cell volume | 1462.5 ± 0.16 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0977 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.139 |
| Weighted residual factors for all reflections included in the refinement | 0.1572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506092.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506092.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506092.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. |
1506092.cif |
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Users of the data should acknowledge the original authors of the
structural data.