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Information card for entry 7151730
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| Coordinates | 7151730.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,2-syn-2,3-anti-iodoalcohol |
|---|---|
| Chemical name | (1S,2S,3S)-1-(2',2',2'-trichloromethylcarbonylamino)-2-hydroxy-3-iodocyclohexane |
| Formula | C8 H11 Cl3 I N O2 |
| Calculated formula | C8 H11 Cl3 I N O2 |
| SMILES | I[C@H]1CCC[C@H](NC(=O)C(Cl)(Cl)Cl)[C@@H]1O |
| Title of publication | Stereoselective synthesis of polyhydroxylated aminocyclohexanes. |
| Authors of publication | Ahmad, Sajjad; Thomas, Lynne H.; Sutherland, Andrew |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 8 |
| Pages of publication | 2801 - 2808 |
| a | 8.0678 ± 0.0001 Å |
| b | 16.6957 ± 0.0002 Å |
| c | 9.6537 ± 0.0001 Å |
| α | 90° |
| β | 99.437 ± 0.001° |
| γ | 90° |
| Cell volume | 1282.73 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0449 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for all reflections included in the refinement | 0.0585 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7151730.cif |
| 180303 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17. |
7151730.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151730.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151730.cif |
| 21245 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151730, 7151731 via cif-deposit CGI script. |
7151730.cif |
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