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Information card for entry 2018236
Preview
| Coordinates | 2018236.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>O</i>-Tosyl cinchonine |
|---|---|
| Formula | C26 H28 N2 O3 S |
| Calculated formula | C26 H28 N2 O3 S |
| SMILES | S(=O)(=O)(O[C@H]([C@@H]1N2C[C@@H]([C@@H](CC2)C1)C=C)c1ccnc2ccccc12)c1ccc(cc1)C |
| Title of publication | Tosyl esters of cinchonidine and cinchonine alkaloids: the structure‒reactivity relationship in the hydrolysis to 9-epibases |
| Authors of publication | Karczmarzyk, Zbigniew; Lipińska, Teodozja M.; Wysocki, Waldemar; Denisiuk, Monika; Piechocka, Katarzyna |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o346 - o349 |
| a | 6.835 ± 0.0013 Å |
| b | 17.7364 ± 0.0016 Å |
| c | 18.6632 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2262.5 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0985 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1507 |
| Weighted residual factors for all reflections included in the refinement | 0.1765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018236.cif |
| 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. |
2018236.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018236.cif |
| 27902 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2018235, 2018236 via cif-deposit CGI script. |
2018236.cif |
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Users of the data should acknowledge the original authors of the
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