Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1514219
Preview
| Coordinates | 1514219.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H31 N O5 |
|---|---|
| Calculated formula | C29 H31 N O5 |
| SMILES | n1(c2C(=CCC(Cc2c(c1C)C)(C(=O)OC)C(=O)OC)c1ccccc1)Cc1ccc(OC)cc1 |
| Title of publication | Gold(I)-Catalyzed Intra- and Intermolecular Alkenylations of β-Yne-pyrroles: Facile Formation of Fused Cycloheptapyrroles and Functionalized Pyrroles. |
| Authors of publication | Pan, Bin; Lu, Xiaodong; Wang, Chunxiang; Hu, Yancheng; Wu, Fan; Wan, Boshun |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 8 |
| Pages of publication | 2244 - 2247 |
| a | 10.8042 ± 0.0016 Å |
| b | 11.3229 ± 0.0018 Å |
| c | 12.0046 ± 0.0018 Å |
| α | 62.987 ± 0.002° |
| β | 77.86 ± 0.003° |
| γ | 71.848 ± 0.003° |
| Cell volume | 1239.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0587 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1345 |
| Weighted residual factors for all reflections included in the refinement | 0.1498 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| 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. |
1514219.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. |
1514219.cif |
| 110628 | 2014-04-19 | cif/ Updating files of 1514219 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8800/cifs/1514219.cif. |
1514219.cif |
| 108719 | 2014-04-02 | cif/ Adding structures of 1514219 via cif-deposit CGI script. |
1514219.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.