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Information card for entry 2228361
Preview
| Coordinates | 2228361.cif |
|---|---|
| Structure factors | 2228361.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (2<i>S</i>)-2-[(2<i>S</i>*,5<i>R</i>*,6<i>R</i>*)-5,6-Dimethoxy-5,6- dimethyl-1,4-dioxan-2-yl]-1-[(<i>S</i>)-1,1-dimethylethylsulfonyl]aziridine |
|---|---|
| Formula | C14 H27 N O6 S |
| Calculated formula | C14 H27 N O6 S |
| SMILES | N1([C@@H](C1)[C@@H]1O[C@]([C@@](OC1)(OC)C)(OC)C)S(=O)(=O)C(C)(C)C |
| Title of publication | (2<i>S</i>)-2-[(2<i>S</i>*,5<i>R</i>*,6<i>R</i>*)-5,6-Dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-1-[(<i>S</i>)-1,1-dimethylethylsulfonyl]aziridine |
| Authors of publication | Moragas Solà, Toni; Lewis, William; Bettigeri, Sampada V.; Stockman, Robert A.; Forbes, David C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3335 |
| a | 8.31483 ± 0.00009 Å |
| b | 10.31672 ± 0.0001 Å |
| c | 10.33015 ± 0.00011 Å |
| α | 90° |
| β | 91.0961 ± 0.001° |
| γ | 90° |
| Cell volume | 885.976 ± 0.016 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.038 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228361.cif 2228361.hkl |
| 181204 | 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 2/22/83. |
2228361.cif 2228361.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. |
2228361.cif 2228361.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228361.cif 2228361.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. | 2228361.cif 2228361.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228361.cif 2228361.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228361.cif 2228361.hkl |
| 5779 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228352, 2228353, 2228354, 2228355, 2228356, 2228357, 2228358, 2228359, 2228360, 2228361 via cif-deposit CGI script. |
2228361.cif |
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Users of the data should acknowledge the original authors of the
structural data.