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Information card for entry 2243044
Preview
| Coordinates | 2243044.cif |
|---|---|
| Structure factors | 2243044.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(2-Chlorobenzoyl)-4-(4-methoxyphenyl)piperazine |
|---|---|
| Formula | C18 H19 Cl N2 O2 |
| Calculated formula | C18 H19 Cl N2 O2 |
| 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 | 13.032 ± 0.0011 Å |
| b | 13.247 ± 0.0013 Å |
| c | 19.258 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3324.6 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0812 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1108 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2243044.cif 2243044.hkl |
| 217325 | 2019-07-31 | cif/ hkl/ Adding structures of 2243042, 2243043, 2243044, 2243045, 2243046, 2243047 via cif-deposit CGI script. |
2243044.cif 2243044.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.