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Information card for entry 2237966
Preview
Coordinates | 2237966.cif |
---|---|
Structure factors | 2237966.hkl |
Original IUCr paper | HTML |
Chemical name | 1-(2,2-Dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one |
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Formula | C21 H21 Cl2 N O2 |
Calculated formula | C21 H21 Cl2 N O2 |
SMILES | CC[C@H]1C(=O)C[C@@H](N([C@@H]1c1ccccc1)C(=O)C(Cl)Cl)c1ccccc1.CC[C@@H]1C(=O)C[C@H](N([C@H]1c1ccccc1)C(=O)C(Cl)Cl)c1ccccc1 |
Title of publication | 1-(2,2-Dichloroacetyl)-3-ethyl-2,6-diphenylpiperidin-4-one |
Authors of publication | Sugumar, P.; Kayalvizhi, R.; Nirmala, P.; Ponnuswamy, S.; Ponnuswamy, M. N. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2013 |
Journal volume | 69 |
Journal issue | 5 |
Pages of publication | o800 |
a | 17.4615 ± 0.0013 Å |
b | 19.0291 ± 0.0015 Å |
c | 11.9501 ± 0.0009 Å |
α | 90° |
β | 91.825 ± 0.005° |
γ | 90° |
Cell volume | 3968.7 ± 0.5 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1219 |
Residual factor for significantly intense reflections | 0.0544 |
Weighted residual factors for significantly intense reflections | 0.1342 |
Weighted residual factors for all reflections included in the refinement | 0.1751 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181301 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/79. |
2237966.cif 2237966.hkl |
176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237966.cif 2237966.hkl |
171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2237966.cif 2237966.hkl |
88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237966.cif 2237966.hkl |
88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237966.cif 2237966.hkl |
86658 | 2013-07-11 | cif/ Adding structures of 2237966 via cif-deposit CGI script. |
2237966.cif |
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Users of the data should acknowledge the original authors of the
structural data.