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Information card for entry 2243042
Preview
| Coordinates | 2243042.cif |
|---|---|
| Structure factors | 2243042.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Benzoyl-4-(4-methoxyphenyl)piperazine |
|---|---|
| Formula | C18 H20 N2 O2 |
| Calculated formula | C18 H20 N2 O2 |
| SMILES | N1(CCN(CC1)c1ccc(cc1)OC)C(=O)c1ccccc1 |
| Title of publication | Six 1-aroyl-4-(4-methoxyphenyl)piperazines: similar molecular structures but different patterns of supramolecular assembly |
| Authors of publication | Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Sagar, Belakavadi K.; Foro, Sabine; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| Pages of publication | 1253 - 1260 |
| a | 29.403 ± 0.005 Å |
| b | 7.9811 ± 0.0014 Å |
| c | 6.7898 ± 0.0013 Å |
| α | 90° |
| β | 97.352 ± 0.012° |
| γ | 90° |
| Cell volume | 1580.3 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0823 |
| Weighted residual factors for all reflections included in the refinement | 0.0891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243042.cif 2243042.hkl |
| 217325 | 2019-07-31 | cif/ hkl/ Adding structures of 2243042, 2243043, 2243044, 2243045, 2243046, 2243047 via cif-deposit CGI script. |
2243042.cif 2243042.hkl |
All data in the COD and the database itself are dedicated to the
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CC0
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.
Users of the data should acknowledge the original authors of the
structural data.