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Information card for entry 2242804
Preview
| Coordinates | 2242804.cif |
|---|---|
| Structure factors | 2242804.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[(1,3-Benzodioxol-5-yl)methyl]-4-(2,6-difluorobenzoyl)piperazine |
|---|---|
| Formula | C19 H18 F2 N2 O3 |
| Calculated formula | C19 H18 F2 N2 O3 |
| SMILES | N1(CCN(CC1)C(=O)c1c(F)cccc1F)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 | 14.2762 ± 0.0009 Å |
| b | 15.9821 ± 0.001 Å |
| c | 7.3753 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1682.78 ± 0.19 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1526 |
| Weighted residual factors for all reflections included in the refinement | 0.155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.161 |
| 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. |
2242804.cif 2242804.hkl |
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Users of the data should acknowledge the original authors of the
structural data.