Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7154148
Preview
Coordinates | 7154148.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H33 Br N3 O6 S |
---|---|
Calculated formula | C28 H33 Br N3 O6 S |
SMILES | Brc1cc(S(=O)(=O)NC(C)(C)CC(C)(C)C)c2O[C@]3([C@@H](c2c1)CC(=CC3=O)OC)C(=O)Nc1nc(ccc1)C.Brc1cc(S(=O)(=O)NC(C)(C)CC(C)(C)C)c2O[C@@]3([C@H](c2c1)CC(=CC3=O)OC)C(=O)Nc1nc(ccc1)C |
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 | 8.3521 ± 0.0003 Å |
b | 14.3086 ± 0.0006 Å |
c | 23.7793 ± 0.0007 Å |
α | 90° |
β | 97.573 ± 0.002° |
γ | 90° |
Cell volume | 2817 ± 0.18 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 c 1 |
Hall space group symbol | P -2yc |
Residual factor for all reflections | 0.0624 |
Residual factor for significantly intense reflections | 0.0485 |
Weighted residual factors for significantly intense reflections | 0.1467 |
Weighted residual factors for all reflections included in the refinement | 0.1526 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.178 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7154148.html
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.