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Information card for entry 1503751
Preview
| Coordinates | 1503751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H20 B F4 N3 |
|---|---|
| Calculated formula | C15 H20 B F4 N3 |
| SMILES | c12C(c3ccccc3)NCC[n+]2ccn1C(C)C.[B](F)(F)(F)[F-] |
| Title of publication | Addition of N-heterocyclic carbenes to imines: phenoxide assisted deprotonation of an imidazolium moiety and generation of breslow intermediates derived from imines. |
| Authors of publication | Simonovic, Stevan; Frison, Jean-Cédric; Koyuncu, Hasan; Whitwood, Adrian C.; Douthwaite, Richard E. |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 245 - 247 |
| a | 12.131 ± 0.0009 Å |
| b | 8.3322 ± 0.0006 Å |
| c | 16.6628 ± 0.0012 Å |
| α | 90° |
| β | 107.938 ± 0.002° |
| γ | 90° |
| Cell volume | 1602.4 ± 0.2 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0583 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.1152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1503751.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. |
1503751.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503751.cif |
| 39044 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503749, 1503750, 1503751 via cif-deposit CGI script. |
1503751.cif |
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Users of the data should acknowledge the original authors of the
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