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Information card for entry 1506949
Preview
| Coordinates | 1506949.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C31 H42 N2 O4 |
|---|---|
| Calculated formula | C31 H42 N2 O4 |
| SMILES | O1C(=N[C@H](C1)c1c(ccc(c1)C(C)(C)C)OC)C(C)(C)C1=N[C@H](CO1)c1c(ccc(c1)C(C)(C)C)OC |
| Title of publication | A new class of substituted aryl bis(oxazoline) ligands for highly enantioselective copper-catalyzed asymmetric aldol addition of dienolsilane to pyruvate and glyoxylate esters. |
| Authors of publication | Le, Julie Cong-Dung; Pagenkopf, Brian L. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 22 |
| Pages of publication | 4097 - 4099 |
| a | 10.2344 ± 0.0002 Å |
| b | 9.9456 ± 0.0003 Å |
| c | 15.2225 ± 0.0004 Å |
| α | 90° |
| β | 109.187 ± 0.002° |
| γ | 90° |
| Cell volume | 1463.39 ± 0.07 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 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 | 0.0686 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506949.cif |
| 201954 | 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. |
1506949.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. |
1506949.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506949.cif |
| 51568 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506949 via cif-deposit CGI script. |
1506949.cif |
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Users of the data should acknowledge the original authors of the
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