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Information card for entry 1505945
Preview
| Coordinates | 1505945.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C13 H17 N O4 S |
|---|---|
| Calculated formula | C13 H17 N O4 S |
| SMILES | C(=O)([C@H]([C@H](C=C)C)OS(=O)(=O)C)Nc1ccccc1 |
| Title of publication | Asymmetric, anti-selective scandium-catalyzed Sakurai additions to glyoxyamide. Applications to the syntheses of N-boc D-alloisoleucine and D-isoleucine. |
| Authors of publication | Evans, David A.; Aye, Yimon; Wu, Jimmy |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 10 |
| Pages of publication | 2071 - 2073 |
| a | 5.3345 ± 0.0009 Å |
| b | 15.737 ± 0.002 Å |
| c | 17.134 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1438.4 ± 0.4 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0526 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.0752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.801 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505945.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505945.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505945.cif |
| 47874 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505944, 1505945, 1505946, 1505947, 1505948, 1505949, 1505950 via cif-deposit CGI script. |
1505945.cif |
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Users of the data should acknowledge the original authors of the
structural data.