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Information card for entry 2022653
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| Coordinates | 2022653.cif |
|---|---|
| Structure factors | 2022653.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(2-Hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide |
|---|---|
| Formula | C16 H17 N O4 |
| Calculated formula | C16 H17 N O4 |
| SMILES | O(c1c(C(=O)Nc2c(O)ccc(c2)C)cccc1OC)C |
| Title of publication | Design, synthesis and spectroscopic and structural characterization of novel <i>N</i>-(2-hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide: DFT, Hirshfeld surface analysis, antimicrobial activity, molecular docking and toxicology |
| Authors of publication | Çakmak, Şükriye; Aycan, Tuğba; Öztürk, Filiz; Veyisoğlu, Aysel |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 9 |
| a | 6.7134 ± 0.0005 Å |
| b | 15.9685 ± 0.0011 Å |
| c | 13.3879 ± 0.0008 Å |
| α | 90° |
| β | 93.999 ± 0.002° |
| γ | 90° |
| Cell volume | 1431.73 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0845 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1316 |
| Weighted residual factors for all reflections included in the refinement | 0.157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277421 (current) | 2022-08-27 | cif/ hkl/ Adding structures of 2022653 via cif-deposit CGI script. |
2022653.cif 2022653.hkl |
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Users of the data should acknowledge the original authors of the
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