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Information card for entry 2230007
Preview
| Coordinates | 2230007.cif |
|---|---|
| Structure factors | 2230007.hkl |
| Original IUCr paper | HTML |
| Common name | 17-Deoxoestrone [estra-1,3,5(10)-trien-3-ol]‒methanol (3/1) |
|---|---|
| Chemical name | 13-methyl-6,7,8,9,11,12,13,14,15,16- decahydrocyclopenta[<i>a</i>]phenanthren-3-ol‒methanol (3/1) |
| Formula | C18.33333 H25.33333 O1.33333 |
| Calculated formula | C18.3333 H25.3333 O1.33333 |
| SMILES | Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C.CO |
| Title of publication | 17-Deoxoestrone [estra-1,3,5(10)-trien-3-ol]‒methanol (3/1) |
| Authors of publication | Ketuly, Kamal Aziz; Hadi, A. Hamid A.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1160 - o1161 |
| a | 24.3084 ± 0.0016 Å |
| b | 7.7235 ± 0.0005 Å |
| c | 26.6479 ± 0.0018 Å |
| α | 90° |
| β | 114.292 ± 0.001° |
| γ | 90° |
| Cell volume | 4560.1 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0717 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1282 |
| Weighted residual factors for all reflections included in the refinement | 0.141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181222 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/00. |
2230007.cif 2230007.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2230007.cif 2230007.hkl |
| 135583 | 2015-05-05 | cif/1-2: Fixing some formulae and Z values |
2230007.cif 2230007.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230007.cif 2230007.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. | 2230007.cif 2230007.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230007.cif 2230007.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230007.cif 2230007.hkl |
| 20072 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230007 via cif-deposit CGI script. |
2230007.cif |
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Users of the data should acknowledge the original authors of the
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