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Information card for entry 2017660
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| Coordinates | 2017660.cif |
|---|---|
| Structure factors | 2017660.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-chloroacetyl-2,6-diphenyl-3-(propan-2-yl)piperidin-4-one oxime |
|---|---|
| Formula | C22 H25 Cl N2 O2 |
| Calculated formula | C22 H25 Cl N2 O2 |
| SMILES | N1(C(=O)CCl)[C@H](c2ccccc2)[C@@H](C(C)C)C(=N\O)\C[C@@H]1c1ccccc1.N1(C(=O)CCl)[C@@H](c2ccccc2)[C@H](C(C)C)C(=N\O)\C[C@H]1c1ccccc1 |
| Title of publication | Different hydrogen-bonding modes in two closely related oximes |
| Authors of publication | Dutkiewicz, Grzegorz; Yathirajan, H. S.; Ramachandran, R.; Kabilan, S.; Kubicki, Maciej |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o274 - o278 |
| a | 9.469 ± 0.001 Å |
| b | 16.658 ± 0.002 Å |
| c | 12.653 ± 0.002 Å |
| α | 90° |
| β | 90.29 ± 0.01° |
| γ | 90° |
| Cell volume | 1995.8 ± 0.4 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 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 | 0.0469 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017660.cif 2017660.hkl |
| 180845 | 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 2/01/76. |
2017660.cif 2017660.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. |
2017660.cif 2017660.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017660.cif 2017660.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017660.cif 2017660.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017660.cif 2017660.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2017660.cif 2017660.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2017660.cif |
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Users of the data should acknowledge the original authors of the
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