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Information card for entry 2243759
Preview
Coordinates | 2243759.cif |
---|---|
Structure factors | 2243759.hkl |
Original IUCr paper | HTML |
Chemical name | 2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1<i>H</i>-benzo[<i>c</i>][1,2]thiazin-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile |
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Formula | C22 H22 Cl N3 O4 S |
Calculated formula | C22 H22 Cl N3 O4 S |
Title of publication | 2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1<i>H</i>-benzo[<i>c</i>][1,2]thiazin-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile: single-crystal X-ray diffraction study and Hirshfeld surface analysis |
Authors of publication | Shyshkina, Mariia O.; Lega, Dmitry A.; Goryachiy, Volodymyr D.; Shemchuk, Ludmila M.; Levashov, Dmitriy V.; Shemchuk, Leonid A. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2021 |
Journal volume | 77 |
Journal issue | 3 |
Pages of publication | 294 - 297 |
a | 8.6739 ± 0.0005 Å |
b | 10.549 ± 0.0005 Å |
c | 12.4021 ± 0.0008 Å |
α | 91.351 ± 0.004° |
β | 101.065 ± 0.005° |
γ | 97.235 ± 0.004° |
Cell volume | 1103.51 ± 0.11 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1088 |
Residual factor for significantly intense reflections | 0.0733 |
Weighted residual factors for significantly intense reflections | 0.1925 |
Weighted residual factors for all reflections included in the refinement | 0.2318 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2243759.html
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