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Information card for entry 2240612
Preview
| Coordinates | 2240612.cif |
|---|---|
| Structure factors | 2240612.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>,13<i>SR</i>)-13-Benzyloxy-7-methoxymethoxy-11,15,18,18-tetramethyl-3-oxo-2,4-dioxatetracyclo[12.3.1.0^1,5^.0^6,11^]octadeca-14,16-dien-10-yl benzoate |
|---|---|
| Formula | C36 H42 O8 |
| Calculated formula | C36 H42 O8 |
| SMILES | [C@@]123[C@H]([C@@H]4[C@H](CC[C@@H]([C@]4(C[C@@H]([C@@H]([C@H](C=C1)C)C2(C)C)OCc1ccccc1)C)OC(=O)c1ccccc1)OCOC)OC(=O)O3.[C@]123[C@@H]([C@H]4[C@@H](CC[C@H]([C@@]4(C[C@H]([C@H]([C@@H](C=C1)C)C2(C)C)OCc1ccccc1)C)OC(=O)c1ccccc1)OCOC)OC(=O)O3 |
| Title of publication | Crystal structure 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>SR</i>)-13-benzyloxy-7-methoxymethoxy-11,15,18,18-tetramethyl-3-oxo-2,4-dioxatetracyclo[12.3.1.0^1,5^.0^6,11^]octadeca-14,16-dien-10-yl benzoate |
| 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 | 490 - 493 |
| a | 10.9358 ± 0.0006 Å |
| b | 11.6121 ± 0.0006 Å |
| c | 13.6833 ± 0.0007 Å |
| α | 72.148 ± 0.002° |
| β | 86.447 ± 0.002° |
| γ | 66.766 ± 0.002° |
| Cell volume | 1516.36 ± 0.14 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0688 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1084 |
| Weighted residual factors for all reflections included in the refinement | 0.1204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240612.cif 2240612.hkl |
| 136404 | 2015-05-13 | cif/ hkl/ Adding structures of 2240612 via cif-deposit CGI script. |
2240612.cif 2240612.hkl |
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Users of the data should acknowledge the original authors of the
structural data.