Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242408
Preview
Coordinates | 2242408.cif |
---|---|
Structure factors | 2242408.hkl |
Original paper (by DOI) | HTML |
Chemical name | <i>rac</i>-2-(4-Nitrophenyl)-3-phenyl-3,4,5,6-tetrahydro-2<i>H</i>-1,3-thiazin-4-one |
---|---|
Formula | C16 H14 N2 O3 S |
Calculated formula | C16 H14 N2 O3 S |
SMILES | [C@H]1(c2cc(ccc2)N(=O)=O)N(C(=O)CCS1)c1ccccc1 |
Title of publication | Spontaneous resolution and crystal structure of (2<i>S</i>)-2-(3-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one; crystal structure of <i>rac</i>-2-(4-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one |
Authors of publication | Yennawar, Hemant P.; Bradley, Heather G.; Perhonitch, Kristen C.; Reppert, Haley E.; Silverberg, Lee J. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 4 |
Pages of publication | 454 - 457 |
a | 8.6877 ± 0.0017 Å |
b | 9.6547 ± 0.0019 Å |
c | 18.137 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1521.3 ± 0.5 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0534 |
Residual factor for significantly intense reflections | 0.0448 |
Weighted residual factors for significantly intense reflections | 0.1151 |
Weighted residual factors for all reflections included in the refinement | 0.1211 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2242408.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.