Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242899
Preview
Coordinates | 2242899.cif |
---|---|
Structure factors | 2242899.hkl |
Original IUCr paper | HTML |
Chemical name | (2<i>Z</i>)-2-(2,4-Dichlorobenzylidene)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one |
---|---|
Formula | C20 H16 Cl2 N2 O3 S |
Calculated formula | C20 H16 Cl2 N2 O3 S |
SMILES | Clc1ccc(/C=C2\Sc3ccccc3N(C2=O)CCN2CCOC2=O)c(Cl)c1 |
Title of publication | Crystal structure, Hirshfeld surface analysis and DFT study of (2<i>Z</i>)-2-(2,4-dichlorobenzylidene)-4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one |
Authors of publication | Hni, Brahim; Sebbar, Nada Kheira; Hökelek, Tuncer; El Ghayati, Lhoussaine; Bouzian, Younes; Mague, Joel T.; Essassi, El Mokhtar |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 5 |
Pages of publication | 593 - 599 |
a | 18.4615 ± 0.0008 Å |
b | 12.8567 ± 0.0005 Å |
c | 7.9251 ± 0.0004 Å |
α | 90° |
β | 96.926 ± 0.002° |
γ | 90° |
Cell volume | 1867.33 ± 0.14 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0399 |
Residual factor for significantly intense reflections | 0.0346 |
Weighted residual factors for significantly intense reflections | 0.088 |
Weighted residual factors for all reflections included in the refinement | 0.0926 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/2242899.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.