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Information card for entry 7213735
Preview
Coordinates | 7213735.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | <i>N</i>-(2-Ethyl-1,1-dioxo-2,3-dihydro-1<i>H</i>-1λ^6^-benzo[<i>e</i>][1,2] thiazin-4-ylidene)-<i>N</i>'-(3-nitro-benzylidene)-hydrazine |
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Chemical name | <i>N</i>-(2-Ethyl-1,1-dioxo-2,3-dihydro-1<i>H</i>-1λ^6^-benzo[<i>e</i>][1,2] thiazin-4-ylidene)-<i>N</i>'-(3-nitro-benzylidene)-hydrazine |
Formula | C17 H16 N4 O4 S |
Calculated formula | C17 H16 N4 O4 S |
SMILES | S1(=O)(=O)N(CC(=NN=Cc2cc(N(=O)=O)ccc2)c2c1cccc2)CC |
Title of publication | Multilevel topological description of molecular packings in 1,2-benzothiazines |
Authors of publication | Aman, Farhana; Asiri, Abdullah M.; Siddiqui, Waseeq A.; Arshad, Muhammad Nadeem; Ashraf, Adnan; Zakharov, Nikita S.; Blatov, Vladislav A. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 10 |
Pages of publication | 1963 |
a | 10.6782 ± 0.0002 Å |
b | 8.3255 ± 0.0001 Å |
c | 20.312 ± 0.0005 Å |
α | 90° |
β | 105.218 ± 0.003° |
γ | 90° |
Cell volume | 1742.44 ± 0.06 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0397 |
Residual factor for significantly intense reflections | 0.0366 |
Weighted residual factors for significantly intense reflections | 0.1008 |
Weighted residual factors for all reflections included in the refinement | 0.1048 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/7213735.html
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Users of the data should acknowledge the original authors of the
structural data.