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Information card for entry 2227811
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| Coordinates | 2227811.cif |
|---|---|
| Structure factors | 2227811.hkl |
| Original IUCr paper | HTML |
| Common name | Quinine sulfate dihydrate |
|---|---|
| Chemical name | bis{(1<i>S</i>,2<i>S</i>,4<i>S</i>,5<i>R</i>)-2-[(<i>R</i>)-hydroxy(6-methoxy- 4-quinolyl)methyl]-5-vinylquinuclidinium} sulfate dihydrate |
| Formula | C40 H54 N4 O10 S |
| Calculated formula | C40 H54 N4 O10 S |
| SMILES | COc1ccc2c(c(ccn2)[C@@H](O)[C@H]2[NH+]3CC[C@@H](C2)[C@H](C3)C=C)c1.O.[O-]S(=O)(=O)[O-].COc1ccc2c(c(ccn2)[C@@H](O)[C@H]2[NH+]3CC[C@@H](C2)[C@H](C3)C=C)c1.O |
| Title of publication | Redetermination of bis{(1<i>S</i>,2<i>S</i>,4<i>S</i>,5<i>R</i>)-2-[(<i>R</i>)-hydroxy(6-methoxy-4-quinolyl)methyl]-5-vinylquinuclidinium} sulfate dihydrate |
| Authors of publication | Mangwala Kimpende, Peter; Van Meervelt, Luc |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2443 - o2444 |
| a | 20.18 ± 0.007 Å |
| b | 6.637 ± 0.002 Å |
| c | 15.316 ± 0.006 Å |
| α | 90° |
| β | 113.288 ± 0.009° |
| γ | 90° |
| Cell volume | 1884.2 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.0954 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181199 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/78. |
2227811.cif 2227811.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227811.cif 2227811.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227811.cif 2227811.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. | 2227811.cif 2227811.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227811.cif 2227811.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227811.cif 2227811.hkl |
| 4848 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227811 via cif-deposit CGI script. |
2227811.cif |
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Users of the data should acknowledge the original authors of the
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