Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1513231
Preview
| Coordinates | 1513231.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H30 Br N O5 |
|---|---|
| Calculated formula | C29 H30 Br N O5 |
| SMILES | Brc1ccc(cc1)/C=C/[C@](O)([C@H](N(Cc1ccccc1)Cc1ccccc1)C(=O)OCC)C(=O)OC.Brc1ccc(cc1)/C=C/[C@@](O)([C@@H](N(Cc1ccccc1)Cc1ccccc1)C(=O)OCC)C(=O)OC |
| Title of publication | Iron Porphyrin-Catalyzed Three-Component Reaction of Ethyl Diazoacetate with Aliphatic Amines and β,γ-Unsaturated α-Keto Esters. |
| Authors of publication | Ma, Chaoqun; Xing, Dong; Zhai, Changwei; Che, Jiuwei; Liu, Shunying; Wang, Jue; Hu, Wenhao |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 24 |
| Pages of publication | 6140 - 6143 |
| a | 10.1046 ± 0.0007 Å |
| b | 10.2534 ± 0.0007 Å |
| c | 27.1451 ± 0.0019 Å |
| α | 90° |
| β | 98.586 ± 0.002° |
| γ | 90° |
| Cell volume | 2780.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0775 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1423 |
| Weighted residual factors for all reflections included in the refinement | 0.1569 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
1513231.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. |
1513231.cif |
| 92096 | 2014-01-12 | cif/ Adding structures of 1513231 via cif-deposit CGI script. |
1513231.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.