Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4032890
Preview
Coordinates | 4032890.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H22 N2 O3 S |
---|---|
Calculated formula | C24 H22 N2 O3 S |
SMILES | S(=O)(=O)(N(c1nc(oc1c1ccccc1)C)Cc1ccccc1)c1ccc(cc1)C |
Title of publication | Regioselective Synthesis of 2,4,5-Trisubstituted Oxazoles and Ketene Aminals via Hydroamidation and Iodo-Imidation of Ynamides. |
Authors of publication | Mallick, Rajendra K.; Prabagar, B.; Sahoo, Akhila K. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 19 |
Pages of publication | 10583 - 10594 |
a | 20.188 ± 0.002 Å |
b | 9.8499 ± 0.0008 Å |
c | 10.9975 ± 0.001 Å |
α | 90° |
β | 102.392 ± 0.003° |
γ | 90° |
Cell volume | 2135.9 ± 0.3 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0623 |
Residual factor for significantly intense reflections | 0.0448 |
Weighted residual factors for significantly intense reflections | 0.1133 |
Weighted residual factors for all reflections included in the refinement | 0.1218 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4032890.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.