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Information card for entry 7151246
Preview
| Coordinates | 7151246.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C17 H25 N O3 |
|---|---|
| Calculated formula | C17 H25 N O3 |
| SMILES | N1([C@H](C(OC1=O)(C)C)C(C)C)C(=O)[C@H]1[C@@H]2C[C@H]([C@@H]1C)C=C2 |
| Title of publication | SuperQuat 5,5-dimethyl-4-iso-propyloxazolidin-2-one as a mimic of Evans 4-tert-butyloxazolidin-2-one. |
| Authors of publication | Bull, Steven D.; Davies, Stephen G.; Garner, A. Christopher; Kruchinin, Dennis; Key, Min-Suk; Roberts, Paul M.; Savory, Edward D.; Smith, Andrew D.; Thomson, James E. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2006 |
| Journal volume | 4 |
| Journal issue | 15 |
| Pages of publication | 2945 - 2964 |
| a | 7.2402 ± 0.0001 Å |
| b | 11.8197 ± 0.0002 Å |
| c | 18.467 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1580.35 ± 0.05 Å3 |
| Cell temperature | 190 K |
| Ambient diffraction temperature | 190 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for all reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.0396 |
| Weighted residual factors for all reflections included in the refinement | 0.0396 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0818 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151246.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7151246.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151246.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151246.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7151246.cif |
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Users of the data should acknowledge the original authors of the
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