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Information card for entry 2234694
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| Coordinates | 2234694.cif |
|---|---|
| Structure factors | 2234694.hkl |
| Original IUCr paper | HTML |
| Common name | Xerophenone A |
|---|---|
| Chemical name | (1<i>R</i>,3<i>R</i>,4<i>R</i>,6<i>S</i>,8<i>E</i>,10<i>R</i>)-10-hydroxy-8- [hydroxy(phenyl)methylene]-4-methyl-1,6-bis(3-methylbut-2-en-1-yl)-3-(3- methylbut-3-en-1-yl)-11-oxatricyclo[4.3.1.1^4,10^]undecane-7,9-dione |
| Formula | C33 H42 O5 |
| Calculated formula | C33 H42 O5 |
| SMILES | CC(=C)CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)/C(=C(/c3ccccc3)O)C(=O)[C@@]3(C[C@@]1(C)O[C@]23O)CC=C(C)C |
| Title of publication | Absolute configuration of xerophenone A |
| Authors of publication | Fun, Hoong-Kun; Tantapakul, Cholpisut; Laphookhieo, Surat; Boonnak, Nawong; Chantrapromma, Suchada |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1451 - o1452 |
| a | 6.1984 ± 0.0002 Å |
| b | 17.0998 ± 0.0004 Å |
| c | 13.7007 ± 0.0003 Å |
| α | 90° |
| β | 91.036 ± 0.001° |
| γ | 90° |
| Cell volume | 1451.92 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181268 (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 2/23/46. |
2234694.cif 2234694.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. |
2234694.cif 2234694.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234694.cif 2234694.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. | 2234694.cif 2234694.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234694.cif 2234694.hkl |
| 60191 | 2012-06-14 | cif/ Adding structures of 2234694 via cif-deposit CGI script. |
2234694.cif |
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Users of the data should acknowledge the original authors of the
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