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Information card for entry 7151178
Preview
| Coordinates | 7151178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C10 H14 O3 |
|---|---|
| Calculated formula | C10 H14 O3 |
| SMILES | [C@]12(C(=O)[C@@H]([C@](CC1)(O)C)CC2=O)C.[C@@]12(C(=O)[C@H]([C@@](CC1)(O)C)CC2=O)C |
| Title of publication | Evaluating beta-amino acids as enantioselective organocatalysts of the Hajos-Parrish-Eder-Sauer-Wiechert reaction. |
| Authors of publication | Davies, Stephen G.; Russell, Angela J.; Sheppard, Ruth L.; Smith, Andrew D.; Thomson, James E. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2007 |
| Journal volume | 5 |
| Journal issue | 19 |
| Pages of publication | 3190 - 3200 |
| a | 7.119 ± 0.0002 Å |
| b | 10.6793 ± 0.0003 Å |
| c | 12.0216 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 913.95 ± 0.05 Å3 |
| Cell temperature | 190 K |
| Ambient diffraction temperature | 190 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P 21 c n |
| Hall space group symbol | P -2n 2a |
| Residual factor for all reflections | 0.0326 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for all reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0346 |
| Weighted residual factors for all reflections included in the refinement | 0.0346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1066 |
| 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. |
7151178.cif |
| 180297 | 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 7/15/11. |
7151178.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151178.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151178.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7151178.cif |
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Users of the data should acknowledge the original authors of the
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