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Information card for entry 2235836
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| Coordinates | 2235836.cif |
|---|---|
| Structure factors | 2235836.hkl |
| Original IUCr paper | HTML |
| Chemical name | 10a-Hydroxy-9-(4-methoxyphenyl)-3,4,5,6,7,8a,9,10a-octahydro- 1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione |
|---|---|
| Formula | C20 H22 O5 |
| Calculated formula | C20 H22 O5 |
| SMILES | O(C)c1ccc(cc1)[C@H]1C2=C(O[C@@]3(O)CCCC(=O)[C@H]13)CCCC2=O.O(C)c1ccc(cc1)[C@@H]1C2=C(O[C@]3(O)CCCC(=O)[C@@H]13)CCCC2=O |
| Title of publication | 10a-Hydroxy-9-(4-methoxyphenyl)-3,4,5,6,7,8a,9,10a-octahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione |
| Authors of publication | Fun, Hoong-Kun; Ooi, Chin Wei; Reddy, B. Palakshi; Vijayakumar, V.; Sarveswari, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2367 - o2368 |
| a | 15.7611 ± 0.0009 Å |
| b | 18.0089 ± 0.0011 Å |
| c | 11.6451 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3305.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0459 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.1083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181280 (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 2/23/58. |
2235836.cif 2235836.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. |
2235836.cif 2235836.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235836.cif 2235836.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. | 2235836.cif 2235836.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235836.cif 2235836.hkl |
| 65901 | 2012-09-06 | cif/ Adding structures of 2235836 via cif-deposit CGI script. |
2235836.cif |
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Users of the data should acknowledge the original authors of the
structural data.