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Information card for entry 2240566
Preview
| Coordinates | 2240566.cif |
|---|---|
| Structure factors | 2240566.hkl |
| Original IUCr paper | HTML |
| Chemical name | (±)-(1<i>SR</i>,5<i>SR</i>,6<i>SR</i>,7<i>SR</i>,10<i>SR</i>,11<i>SR</i>,14<i>SR</i>)-7-Methoxymethoxy-11,15,18,18-tetramethyl-3,13-dioxo-2,4-dioxatetracyclo[12.3.1.0^1,5^.0^6,11^]octadec-15-en-10-yl benzoate |
|---|---|
| Formula | C29 H36 O8 |
| Calculated formula | C29 H36 O8 |
| SMILES | [C@@]123[C@H]([C@@H]4[C@H](CC[C@@H]([C@]4(CC(=O)[C@@H](C(=CC1)C)C2(C)C)C)OC(=O)c1ccccc1)OCOC)OC(=O)O3.[C@]123[C@@H]([C@H]4[C@@H](CC[C@H]([C@@]4(CC(=O)[C@H](C(=CC1)C)C2(C)C)C)OC(=O)c1ccccc1)OCOC)OC(=O)O3 |
| Title of publication | Crystal structures of (±)-(1<i>SR</i>,5<i>SR</i>,6<i>SR</i>,7<i>SR</i>,10<i>SR</i>,11<i>SR</i>,13<i>RS</i>,14<i>SR</i>)-13-hydroxy-7-methoxymethoxy-11,15,18,18-tetramethyl-3-oxo-2,4-dioxatetracyclo[12.3.1.0^1,5^.0^6,11^]octadec-15-en-10-yl benzoate, its 13-epimer and 13-one derivative |
| Authors of publication | Oishi, Takeshi; Fukaya, Keisuke; Yamaguchi, Yu; Sugai, Tomoya; Watanabe, Ami; Sato, Takaaki; Chida, Noritaka |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | 466 - 472 |
| a | 13.2416 ± 0.0008 Å |
| b | 13.1779 ± 0.0008 Å |
| c | 15.2428 ± 0.0008 Å |
| α | 90° |
| β | 109.387 ± 0.002° |
| γ | 90° |
| Cell volume | 2509 ± 0.3 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0832 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240566.cif 2240566.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240566.cif 2240566.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240566.cif 2240566.hkl |
| 135218 | 2015-04-10 | cif/ hkl/ Adding structures of 2240564, 2240565, 2240566 via cif-deposit CGI script. |
2240566.cif 2240566.hkl |
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Users of the data should acknowledge the original authors of the
structural data.