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Information card for entry 2243696
Preview
| Coordinates | 2243696.cif |
|---|---|
| Structure factors | 2243696.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(3-Iodobenzoyl)-4-(2-methoxyphenyl)piperazine |
|---|---|
| Formula | C18 H19 I N2 O2 |
| Calculated formula | C18 H19 I N2 O2 |
| SMILES | N1(CCN(CC1)c1c(cccc1)OC)C(=O)c1cc(I)ccc1 |
| Title of publication | Six 1-halobenzoyl-4-(2-methoxyphenyl)piperazines having <i>Z</i>' values of one, two or four; disorder, pseudosymmetry, twinning and supramolecular assembly in one, two or three dimensions |
| Authors of publication | Harish Chinthal, Chayanna; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 5 - 13 |
| a | 7.4528 ± 0.0004 Å |
| b | 17.1306 ± 0.0009 Å |
| c | 27.903 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3562.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0878 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259556 (current) | 2020-12-05 | cif/ hkl/ Adding structures of 2243692, 2243693, 2243694, 2243695, 2243696, 2243697 via cif-deposit CGI script. |
2243696.cif 2243696.hkl |
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Users of the data should acknowledge the original authors of the
structural data.