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Information card for entry 7151272
Preview
| Coordinates | 7151272.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H33 F6 N3 O2 |
|---|---|
| Calculated formula | C26 H33 F6 N3 O2 |
| SMILES | [C@@H]1([C@@H](CCCC1)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N(Cc1ccccc1)C.C(C)(C)O |
| Title of publication | Structural optimization of thiourea-based bifunctional organocatalysts for the highly enantioselective dynamic kinetic resolution of azlactones. |
| Authors of publication | Berkessel, Albrecht; Mukherjee, Santanu; Müller, Thomas N; Cleemann, Felix; Roland, Katrin; Brandenburg, Marc; Neudörfl, Jörg-M; Lex, Johann |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2006 |
| Journal volume | 4 |
| Journal issue | 23 |
| Pages of publication | 4319 - 4330 |
| a | 14.2234 ± 0.0007 Å |
| b | 8.9069 ± 0.0005 Å |
| c | 21.5226 ± 0.0013 Å |
| α | 90° |
| β | 90.89 ± 0.002° |
| γ | 90° |
| Cell volume | 2726.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.212 |
| Residual factor for significantly intense reflections | 0.0753 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1431 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180298 (current) | 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 7/15/12. |
7151272.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151272.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151272.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7151272.cif |
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Users of the data should acknowledge the original authors of the
structural data.