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Information card for entry 2020128
Preview
| Coordinates | 2020128.cif |
|---|---|
| Structure factors | 2020128.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (±)-2-Chloro-<i>N</i>-[(1<i>RS</i>,2<i>RS</i>,4<i>RS</i>)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]acetamide |
|---|---|
| Formula | C12 H20 Cl N O |
| Calculated formula | C12 H20 Cl N O |
| SMILES | ClCC(=O)N[C@H]1[C@@]2(CC[C@H](C1)C2(C)C)C.ClCC(=O)N[C@@H]1[C@]2(CC[C@@H](C1)C2(C)C)C |
| Title of publication | Crystal structures of two (±)-exo-N-isobornylacetamides |
| Authors of publication | Stepanovs, Dmitrijs; Posevins, Daniels; Turks, Maris |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1117 |
| a | 9.6852 ± 0.0002 Å |
| b | 10.7589 ± 0.0003 Å |
| c | 23.7261 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2472.31 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P c a b |
| Hall space group symbol | -P 2bc 2ac |
| Residual factor for all reflections | 0.1575 |
| Residual factor for significantly intense reflections | 0.0726 |
| Weighted residual factors for significantly intense reflections | 0.1335 |
| Weighted residual factors for all reflections included in the refinement | 0.1596 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181871 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/01 |
2020128.cif 2020128.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2020128.cif 2020128.hkl |
| 158351 | 2015-09-26 | cif/ hkl/ Adding structures of 2020127, 2020128 via cif-deposit CGI script. |
2020128.cif 2020128.hkl |
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Users of the data should acknowledge the original authors of the
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