Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1513667
Preview
| Coordinates | 1513667.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | RajanBabu1748 |
|---|---|
| Formula | C14 H15 N3 O3 S |
| Calculated formula | C14 H15 N3 O3 S |
| SMILES | [C@H]1(CCCC[C@H]1NC(=O)c1ccc(cc1)N(=O)=O)SC#N.[C@@H]1(CCCC[C@@H]1NC(=O)c1ccc(cc1)N(=O)=O)SC#N |
| Title of publication | Bimetallic catalysis in the highly enantioselective ring–opening reactions of aziridines |
| Authors of publication | Wu, Bin; Gallucci, Judith C.; Parquette, Jon R.; RajanBabu, T. V. |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 3 |
| Pages of publication | 1102 |
| a | 7.6612 ± 0.0001 Å |
| b | 13.3624 ± 0.0001 Å |
| c | 28.3524 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2902.49 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections included in the refinement | 0.0829 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513667.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. |
1513667.cif |
| 105103 | 2014-03-11 | cif/ Adding structures of 1513666, 1513667 via cif-deposit CGI script. |
1513667.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.