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Information card for entry 2244179
Preview
| Coordinates | 2244179.cif |
|---|---|
| Structure factors | 2244179.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Bromobenzoyl)-4-phenylpiperazine |
|---|---|
| Formula | C17 H17 Br N2 O |
| Calculated formula | C17 H17 Br N2 O |
| SMILES | Brc1ccc(C(=O)N2CCN(CC2)c2ccccc2)cc1 |
| 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 | 7.5162 ± 0.0003 Å |
| b | 6.1125 ± 0.0002 Å |
| c | 15.7249 ± 0.0005 Å |
| α | 90° |
| β | 98.625 ± 0.001° |
| γ | 90° |
| Cell volume | 714.28 ± 0.04 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0266 |
| Residual factor for significantly intense reflections | 0.0225 |
| Weighted residual factors for significantly intense reflections | 0.0479 |
| Weighted residual factors for all reflections included in the refinement | 0.0491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2244179.cif 2244179.hkl |
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Users of the data should acknowledge the original authors of the
structural data.