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Information card for entry 2232704
Preview
| Coordinates | 2232704.cif |
|---|---|
| Structure factors | 2232704.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (4<i>R</i>*,4a<i>S</i>*,4b<i>S</i>*,5<i>R</i>*,10a<i>R</i>*)-4-Hydroxy-4a,5-\ dimethyl-2-(propan-2-yl)-1,4,4a,4b,5,6,7,8,10,10a-decahydrophenanthren-1-one |
|---|---|
| Formula | C19 H28 O2 |
| Calculated formula | C19 H28 O2 |
| SMILES | [C@@H]12[C@@]3([C@@H](C=C(C(=O)[C@@H]3CC=C1CCC[C@H]2C)C(C)C)O)C |
| Title of publication | (4<i>R</i>*,4a<i>S</i>*,4b<i>S</i>*,5<i>R</i>*,10a<i>R</i>*)-4-Hydroxy-4a,5-dimethyl-2-(propan-2-yl)-1,4,4a,4b,5,6,7,8,10,10a-decahydrophenanthren-1-one |
| Authors of publication | Caracelli, Ignez; Zukerman-Schpector, Julio; Machado, André T. Lousada; Brocksom, Timothy J.; Ferreira, M. Lúcia; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3338 |
| a | 6.5507 ± 0.0009 Å |
| b | 11.733 ± 0.001 Å |
| c | 22.338 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1716.9 ± 0.4 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1028 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.1219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232704.cif 2232704.hkl |
| 181249 | 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 2/23/27. |
2232704.cif 2232704.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232704.cif 2232704.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232704.cif 2232704.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. | 2232704.cif 2232704.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232704.cif 2232704.hkl |
| 31582 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232704 via cif-deposit CGI script. |
2232704.cif |
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Users of the data should acknowledge the original authors of the
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