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Information card for entry 2242805
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| Coordinates | 2242805.cif |
|---|---|
| Structure factors | 2242805.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[(1,3-Benzodioxol-5-yl)methyl]-4-(2,4-dichlorobenzoyl)piperazine |
|---|---|
| Formula | C19 H18 Cl2 N2 O3 |
| Calculated formula | C19 H18 Cl2 N2 O3 |
| SMILES | N1(CCN(CC1)C(=O)c1c(Cl)cc(Cl)cc1)Cc1cc2OCOc2cc1 |
| Title of publication | Three closely related 1-[(1,3-benzodioxol-5-yl)methyl]-4-(halobenzoyl)piperazines: similar molecular structures but different intermolecular interactions |
| Authors of publication | Mahesha, Ninganayaka; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Furuya, Tetsundo; Haraguchi, Tomoyuki; Akitsu, Takashiro; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 202 - 207 |
| a | 12.2889 ± 0.0014 Å |
| b | 12.3034 ± 0.0014 Å |
| c | 13.3667 ± 0.0015 Å |
| α | 90° |
| β | 116.295 ± 0.001° |
| γ | 90° |
| Cell volume | 1811.9 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0363 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213103 (current) | 2019-01-16 | cif/ hkl/ Adding structures of 2242803, 2242804, 2242805 via cif-deposit CGI script. |
2242805.cif 2242805.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.