Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1505547
Preview
Coordinates | 1505547.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H31 Cl N4 O3 S |
---|---|
Calculated formula | C26 H31 Cl N4 O3 S |
SMILES | [Cl-].S1C(=[NH+][C@H](C2=C1N[C@H](N(C2=O)CCOC)c1ccccc1)c1ccccc1)NC[C@@H]1OCCC1.[Cl-].S1C(=[NH+][C@@H](C2=C1N[C@@H](N(C2=O)CCOC)c1ccccc1)c1ccccc1)NC[C@H]1OCCC1 |
Title of publication | A one-step fusion of 1,3-thiazine and pyrimidine cycles. |
Authors of publication | Ryabukhin, Sergey V.; Plaskon, Andrey S.; Ostapchuk, Eugeniy N.; Volochnyuk, Dmitriy M.; Shishkin, Oleg V.; Shivanyuk, Alexander N.; Tolmachev, Andrey A. |
Journal of publication | Organic letters |
Year of publication | 2007 |
Journal volume | 9 |
Journal issue | 21 |
Pages of publication | 4215 - 4218 |
a | 9.6754 ± 0.0014 Å |
b | 20.321 ± 0.005 Å |
c | 13.4329 ± 0.0019 Å |
α | 90° |
β | 103.72 ± 0.012° |
γ | 90° |
Cell volume | 2565.7 ± 0.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0734 |
Residual factor for significantly intense reflections | 0.0472 |
Weighted residual factors for significantly intense reflections | 0.1279 |
Weighted residual factors for all reflections included in the refinement | 0.1376 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1505547.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.