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Information card for entry 7151245
Preview
| Coordinates | 7151245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C17 H27 N O3 |
|---|---|
| Calculated formula | C17 H27 N O3 |
| SMILES | O1C(=O)N([C@H](C1(C)C)C(C)C)C(=O)[C@H]1[C@@H](CC(=CC1)C)C |
| 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 | 6.9391 ± 0.0002 Å |
| b | 8.0963 ± 0.0003 Å |
| c | 15.5077 ± 0.0005 Å |
| α | 90° |
| β | 101.182 ± 0.003° |
| γ | 90° |
| Cell volume | 854.7 ± 0.05 Å3 |
| Cell temperature | 190 K |
| Ambient diffraction temperature | 190 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0612 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for all reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.0612 |
| Weighted residual factors for all reflections included in the refinement | 0.0612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9657 |
| 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. |
7151245.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. |
7151245.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7151245.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151245.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151245.cif |
| 11752 | 2011-02-18 | cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script. |
7151245.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7151245.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.