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Information card for entry 2237377
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| Coordinates | 2237377.cif |
|---|---|
| Structure factors | 2237377.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (7a<i>R</i>)-1-[(2<i>R</i>,5<i>S</i>,<i>E</i>)-6-Hydroxy-5,6-dimethylhept- 3-en-2-yl]-7a-methylhexahydro-1<i>H</i>-inden-4(2<i>H</i>)-one |
|---|---|
| Formula | C19 H32 O2 |
| Calculated formula | C19 H32 O2 |
| SMILES | [C@@H]1(CC[C@H]2C(=O)CCC[C@]12C)[C@H](C)/C=C/[C@H](C)C(O)(C)C |
| Title of publication | (7a<i>R</i>)-1-[(2<i>R</i>,5<i>S</i>,<i>E</i>)-6-Hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methylhexahydro-1<i>H</i>-inden-4(2<i>H</i>)-one |
| Authors of publication | Rivadulla, Marcos L.; Sene, Massene; González, María; Covelo, Berta |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o218 |
| a | 20.057 ± 0.004 Å |
| b | 7.3816 ± 0.0015 Å |
| c | 13.7 ± 0.003 Å |
| α | 90° |
| β | 112.324 ± 0.004° |
| γ | 90° |
| Cell volume | 1876.3 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0712 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1314 |
| Weighted residual factors for all reflections included in the refinement | 0.1515 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
2237377.cif 2237377.hkl |
| 181295 | 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 2/23/73. |
2237377.cif 2237377.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. |
2237377.cif 2237377.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. | 2237377.cif 2237377.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237377.cif 2237377.hkl |
| 75395 | 2013-03-09 | cif/ Adding structures of 2237377 via cif-deposit CGI script. |
2237377.cif |
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Users of the data should acknowledge the original authors of the
structural data.