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Information card for entry 7151912
Preview
| Coordinates | 7151912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H14 B F4 N3 O |
|---|---|
| Calculated formula | C12 H14 B F4 N3 O |
| SMILES | n1n(c[n+]2CCCc12)c1ccc(cc1)OC.[B](F)(F)(F)[F-] |
| Title of publication | Organic base effects in NHC promoted O- to C-carboxyl transfer; chemoselectivity profiles, mechanistic studies and domino catalysis. |
| Authors of publication | Campbell, Craig D.; Collett, Christopher J.; Thomson, Jennifer E.; Slawin, Alexandra M. Z.; Smith, Andrew D. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 11 |
| Pages of publication | 4205 - 4218 |
| a | 10.628 ± 0.004 Å |
| b | 34.498 ± 0.009 Å |
| c | 7.374 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2703.6 ± 1.7 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 45 |
| Hermann-Mauguin space group symbol | I b a 2 |
| Hall space group symbol | I 2 -2c |
| Residual factor for all reflections | 0.1024 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.0972 |
| Weighted residual factors for all reflections included in the refinement | 0.1106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151912.cif |
| 180305 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/19. |
7151912.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151912.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151912.cif |
| 23733 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7151912, 7151913, 7151914 via cif-deposit CGI script. |
7151912.cif |
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Users of the data should acknowledge the original authors of the
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