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Information card for entry 2243805
Preview
| Coordinates | 2243805.cif |
|---|---|
| Structure factors | 2243805.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(6-Methoxybenzo[<i>d</i>]thiazol-2-yl)-2-nitrobenzamide |
|---|---|
| Formula | C15 H11 N3 O4 S |
| Calculated formula | C15 H11 N3 O4 S |
| SMILES | c1(c(cccc1)N(=O)=O)C(=O)Nc1sc2c(n1)ccc(c2)OC |
| Title of publication | Different patterns of supramolecular aggregation in three amides containing <i>N</i>-(benzo[<i>d</i>]thiazolyl) substituents |
| Authors of publication | Mahesha, Ninganayaka; Yathirajan, Hemmige S.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 5 |
| Pages of publication | 504 - 511 |
| a | 20.085 ± 0.002 Å |
| b | 20.165 ± 0.002 Å |
| c | 7.322 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2965.5 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1054 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.0632 |
| Weighted residual factors for all reflections included in the refinement | 0.0748 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264036 (current) | 2021-04-10 | cif/ hkl/ Adding structures of 2243804, 2243805, 2243806 via cif-deposit CGI script. |
2243805.cif 2243805.hkl |
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Users of the data should acknowledge the original authors of the
structural data.