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Information card for entry 4112751
Preview
| Coordinates | 4112751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(tert-Butyldimethylsilyl)-3-(4-methoxyphenyl)-2-phenyl-2H-azirine |
|---|---|
| Formula | C21 H27 N O Si |
| Calculated formula | C21 H27 N O Si |
| SMILES | [Si](C1(c2ccccc2)N=C1c1ccc(OC)cc1)(C(C)(C)C)(C)C |
| Title of publication | Reaction of Silyldihalomethyllithiums with Nitriles: Formation of α-Keto Acylsilanes via Azirines and 1,3-Rearrangement of Silyl Group from C to N |
| Authors of publication | Kazunari Yagi; Takayuki Tsuritani; Kazuaki Takami; Hiroshi Shinokubo; Koichiro Oshima |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 8618 - 8619 |
| a | 11.1359 ± 0.0008 Å |
| b | 14.2633 ± 0.0011 Å |
| c | 12.4072 ± 0.0009 Å |
| α | 90° |
| β | 92.098 ± 0.001° |
| γ | 90° |
| Cell volume | 1969.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0691 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1581 |
| Weighted residual factors for all reflections included in the refinement | 0.1782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.669 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4112751.cif |
| 178898 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/27. |
4112751.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112751.cif |
| 65164 | 2012-09-05 | cif/ Adding structures of 4112751 via cif-deposit CGI script. |
4112751.cif |
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Users of the data should acknowledge the original authors of the
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