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Information card for entry 2236196
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| Coordinates | 2236196.cif |
|---|---|
| Structure factors | 2236196.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (3<i>S</i>,7<i>R</i>)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12- decahydro-1<i>H</i>-2-benzoxacyclotetradecin-1-one. |
|---|---|
| Formula | C18 H26 O5 |
| Calculated formula | C18 H26 O5 |
| SMILES | O1C(=O)c2c(O)cc(O)cc2CCCCC[C@@H](O)CCC[C@@H]1C |
| Title of publication | (3<i>S</i>,7<i>R</i>)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1<i>H</i>-2-benzoxacyclotetradecin-1-one. |
| Authors of publication | Drzymala, Sarah; Kraus, Werner; Emmerling, Franziska; Koch, Matthias |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3071 |
| a | 5.0734 ± 0.0011 Å |
| b | 11.618 ± 0.002 Å |
| c | 14.718 ± 0.003 Å |
| α | 87.388 ± 0.013° |
| β | 86.595 ± 0.015° |
| γ | 89.78 ± 0.015° |
| Cell volume | 865.1 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0752 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1379 |
| Weighted residual factors for all reflections included in the refinement | 0.1474 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.952 |
| 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. |
2236196.cif 2236196.hkl |
| 181283 | 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 2/23/61. |
2236196.cif 2236196.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. |
2236196.cif 2236196.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236196.cif 2236196.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. | 2236196.cif 2236196.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236196.cif 2236196.hkl |
| 69763 | 2012-12-21 | cif/ Adding structures of 2236196 via cif-deposit CGI script. |
2236196.cif |
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Users of the data should acknowledge the original authors of the
structural data.