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Information card for entry 2244178
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| Coordinates | 2244178.cif |
|---|---|
| Structure factors | 2244178.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Benzoyl-4-(4-nitrophenyl)piperazine |
|---|---|
| Formula | C17 H17 N3 O3 |
| Calculated formula | C17 H17 N3 O3 |
| SMILES | O=C(N1CCN(CC1)c1ccc(N(=O)=O)cc1)c1ccccc1 |
| Title of publication | Synthesis and crystal structures of 1-benzoyl-4-(4-nitrophenyl)piperazine and 1-(4-bromobenzoyl)-4-phenylpiperazine at 90K |
| Authors of publication | Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Shankara Prasad, Holehundi J.; Yathirajan, Hemmige S.; Parkin, Sean |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 10 |
| a | 18.7779 ± 0.0004 Å |
| b | 10.0699 ± 0.0002 Å |
| c | 15.7288 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2974.18 ± 0.1 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 4 |
| 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 | 0.0286 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0742 |
| Weighted residual factors for all reflections included in the refinement | 0.0748 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278105 (current) | 2022-09-23 | cif/ hkl/ Adding structures of 2244178, 2244179 via cif-deposit CGI script. |
2244178.cif 2244178.hkl |
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Users of the data should acknowledge the original authors of the
structural data.