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Information card for entry 2019808
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| Coordinates | 2019808.cif |
|---|---|
| Structure factors | 2019808.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-Chloro-1-(3-methyl-2,6-diphenylpiperidin-1-yl)ethanone |
|---|---|
| Formula | C20 H22 Cl N O |
| Calculated formula | C20 H22 Cl N O |
| SMILES | c1c([C@@H]2CC[C@@H](C)[C@H](c3ccccc3)N2C(=O)CCl)cccc1.c1c([C@H]2CC[C@H](C)[C@@H](c3ccccc3)N2C(=O)CCl)cccc1 |
| Title of publication | Crystal structure of 2-chloro-1-(3-methyl-2,6-diphenylpiperidin-1-yl)ethanone |
| Authors of publication | Shreevidhyaa Suressh, V.; Prathebha, K.; Abdul Basheer, S.; Ponnuswamy, S.; Usha, G. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o135 |
| a | 8.7146 ± 0.0003 Å |
| b | 12.3963 ± 0.0004 Å |
| c | 16.6117 ± 0.0006 Å |
| α | 90° |
| β | 101.523 ± 0.002° |
| γ | 90° |
| Cell volume | 1758.37 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.072 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1971 |
| Weighted residual factors for all reflections included in the refinement | 0.2363 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.915 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019808.cif 2019808.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019808.cif 2019808.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019808.cif 2019808.hkl |
| 130193 | 2015-01-29 | cif/ hkl/ Adding structures of 2019808 via cif-deposit CGI script. |
2019808.cif 2019808.hkl |
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Users of the data should acknowledge the original authors of the
structural data.