Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1505294
Preview
| Coordinates | 1505294.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C17 H19 N O6 |
|---|---|
| Calculated formula | C17 H19 N O6 |
| SMILES | N1(C(=O)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1Cc1ccccc1)C(=O)C |
| Title of publication | Organocatalytic sequential alpha-amination-Horner-Wadsworth-Emmons olefination of aldehydes: enantioselective synthesis of gamma-amino-alpha,beta-unsaturated esters. |
| Authors of publication | Kotkar, Shriram P.; Chavan, Vilas B.; Sudalai, Arumugam |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 1001 - 1004 |
| a | 11.214 ± 0.005 Å |
| b | 5.672 ± 0.002 Å |
| c | 13.715 ± 0.006 Å |
| α | 90° |
| β | 105.745 ± 0.007° |
| γ | 90° |
| Cell volume | 839.6 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0627 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0797 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 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. |
1505294.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. |
1505294.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. |
1505294.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505294.cif |
| 45492 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505294 via cif-deposit CGI script. |
1505294.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.