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Information card for entry 1507640
Preview
| Coordinates | 1507640.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C21 H23 N3 Si |
|---|---|
| Calculated formula | C21 H23 N3 Si |
| SMILES | [Si](C#C/C(=C\CCn1nnc2c1cccc2)c1ccccc1)(C)(C)C |
| Title of publication | 1,2,3-triazole: unique ligand in promoting iron-catalyzed propargyl alcohol dehydration. |
| Authors of publication | Yan, Wuming; Ye, Xiaohan; Akhmedov, Novruz G.; Petersen, Jeffrey L.; Shi, Xiaodong |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 2358 - 2361 |
| a | 6.3763 ± 0.0007 Å |
| b | 10.368 ± 0.0011 Å |
| c | 15.3069 ± 0.0016 Å |
| α | 77.61 ± 0.002° |
| β | 88.579 ± 0.002° |
| γ | 86.438 ± 0.002° |
| Cell volume | 986.39 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0704 |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for significantly intense reflections | 0.1691 |
| Weighted residual factors for all reflections included in the refinement | 0.1834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
1507640.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. |
1507640.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507640.cif |
| 57597 | 2012-05-18 | cif/ Adding structures of 1507640 via cif-deposit CGI script. |
1507640.cif |
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Users of the data should acknowledge the original authors of the
structural data.