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Information card for entry 7213745
Preview
| Coordinates | 7213745.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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>'-(4-methyl-benzylidene)-hydrazine |
|---|---|
| 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>'-(4-methyl-benzylidene)-hydrazine |
| Formula | C15 H12 Br N3 O2 S |
| Calculated formula | C15 H12 Br N3 O2 S |
| SMILES | Brc1cc(C=NN=C2c3c(S(=O)(=O)NC2)cccc3)ccc1 |
| 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 | 6.3407 ± 0.0001 Å |
| b | 16.6106 ± 0.0004 Å |
| c | 14.4754 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1524.59 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.057 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1507 |
| Weighted residual factors for all reflections included in the refinement | 0.152 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7213745.cif |
| 180468 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/37. |
7213745.cif |
| 105165 | 2014-03-11 | cif/ Adding structures of 7213735, 7213736, 7213737, 7213738, 7213739, 7213740, 7213741, 7213742, 7213743, 7213744, 7213745 via cif-deposit CGI script. |
7213745.cif |
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Users of the data should acknowledge the original authors of the
structural data.