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Information card for entry 2240287
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| Coordinates | 2240287.cif |
|---|---|
| Structure factors | 2240287.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2,2-Dichloro-1-(piperidin-1-yl)butane-1,3-dione |
|---|---|
| Formula | C9 H13 Cl2 N O2 |
| Calculated formula | C9 H13 Cl2 N O2 |
| SMILES | ClC(Cl)(C(=O)N1CCCCC1)C(=O)C |
| Title of publication | Crystal structure of 2,2-dichloro-1-(piperidin-1-yl)butane-1,3-dione |
| Authors of publication | Schwierz, Markus; Görls, Helmar; Imhof, Wolfgang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | o19 |
| a | 5.9548 ± 0.0003 Å |
| b | 10.551 ± 0.0004 Å |
| c | 8.5747 ± 0.0003 Å |
| α | 90° |
| β | 100.568 ± 0.002° |
| γ | 90° |
| Cell volume | 529.6 ± 0.04 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0244 |
| Residual factor for significantly intense reflections | 0.0239 |
| Weighted residual factors for significantly intense reflections | 0.0587 |
| Weighted residual factors for all reflections included in the refinement | 0.0592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240287.cif 2240287.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240287.cif 2240287.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240287.cif 2240287.hkl |
| 128718 | 2014-12-14 | cif/ hkl/ Adding structures of 2240287 via cif-deposit CGI script. |
2240287.cif 2240287.hkl |
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Users of the data should acknowledge the original authors of the
structural data.