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Information card for entry 4078907
Preview
| Coordinates | 4078907.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C16 H15 N3 O2 S |
|---|---|
| Calculated formula | C16 H15 N3 O2 S |
| SMILES | S(=O)(=O)(c1nnn(c1)Cc1ccccc1)c1ccc(cc1)C |
| Title of publication | Selective Formation of 1,4-Disubstituted Triazoles from Ruthenium-Catalyzed Cycloaddition of Terminal Alkynes and Organic Azides: Scope and Reaction Mechanism |
| Authors of publication | Liu, Pei Nian; Li, Juan; Su, Fu Hai; Ju, Kun Dong; Zhang, Li; Shi, Chuan; Sung, Herman H. Y.; Williams, Ian D.; Fokin, Valery V.; Lin, Zhenyang; Jia, Guochen |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 13 |
| Pages of publication | 4904 |
| a | 5.9355 ± 0.0005 Å |
| b | 11.14 ± 0.001 Å |
| c | 11.9239 ± 0.0011 Å |
| α | 81.134 ± 0.008° |
| β | 78.547 ± 0.008° |
| γ | 87.266 ± 0.007° |
| Cell volume | 763.37 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.049 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4078907.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4078907.cif |
| 178678 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/89. |
4078907.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078907.cif |
| 66441 | 2012-09-09 | cif/ Adding structures of 4078906, 4078907 via cif-deposit CGI script. |
4078907.cif |
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Users of the data should acknowledge the original authors of the
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