Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7154147
Preview
| Coordinates | 7154147.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H34 Br Cl2 N O6 S |
|---|---|
| Calculated formula | C23 H34 Br Cl2 N O6 S |
| SMILES | Brc1cc(S(=O)(=O)NC(C)(C)CC(C)(C)C)c2O[C@@]3([C@H](c2c1)CC(=C[C@@H]3O)OC)CO.C(Cl)Cl.Brc1cc(S(=O)(=O)NC(C)(C)CC(C)(C)C)c2O[C@]3([C@@H](c2c1)CC(=C[C@H]3O)OC)CO.C(Cl)Cl |
| Title of publication | Chiral recognition with a benzofuran receptor that mimics an oxyanion hole. |
| Authors of publication | Fuentes de Arriba, Angel L.; Herrero, Angel Gómez; Rubio, Omayra H.; Monleón, Laura M; Simón Rubio, Luis; Alcázar, Victoria; Sanz, Francisca; Morán, Joaquín R |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 493 - 501 |
| a | 9.7902 ± 0.0006 Å |
| b | 11.9074 ± 0.0007 Å |
| c | 13.2668 ± 0.0007 Å |
| α | 77.203 ± 0.004° |
| β | 73.176 ± 0.004° |
| γ | 71.42 ± 0.004° |
| Cell volume | 1388.92 ± 0.14 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0852 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for significantly intense reflections | 0.2204 |
| Weighted residual factors for all reflections included in the refinement | 0.2331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7154147.cif |
| 133479 | 2015-03-06 | cif/ Updating files of 7154147, 7154148 Original log message: Adding full bibliography for 7154147--7154148.cif. |
7154147.cif |
| 125534 | 2014-10-18 | cif/ Adding structures of 7154147, 7154148 via cif-deposit CGI script. |
7154147.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.