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Information card for entry 1520003
Preview
| Coordinates | 1520003.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (±)-(4<i>RS</i>,5<i>RS</i>,7<i>SR</i>)-4-[(1<i>RS</i>,2<i>RS</i>,3<i>RS</i>,6<i>RS</i>)-3-Benzoyloxy-2-(2-hydroxyethyl)-6-methoxymethoxy-2-methylcyclohexyl]-8,10,10-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-8-en-7-yl benzoate benzene monosolvate |
|---|---|
| Formula | C42 H50 O10 |
| Calculated formula | C42 H50 O10 |
| SMILES | O1C(=O)O[C@@H]([C@@]21C[C@@H](C(=CC2(C)C)C)OC(=O)c1ccccc1)[C@@H]1[C@]([C@@H](CC[C@H]1OCOC)OC(=O)c1ccccc1)(CCO)C.c1ccccc1.O1C(=O)O[C@H]([C@]21C[C@H](C(=CC2(C)C)C)OC(=O)c1ccccc1)[C@H]1[C@@]([C@H](CC[C@@H]1OCOC)OC(=O)c1ccccc1)(CCO)C.c1ccccc1 |
| Title of publication | Synthesis of Paclitaxel. 1. Synthesis of the ABC Ring of Paclitaxel by SmI2-Mediated Cyclization. |
| Authors of publication | Fukaya, Keisuke; Tanaka, Yuta; Sato, Ayako C.; Kodama, Keisuke; Yamazaki, Hirohisa; Ishimoto, Takeru; Nozaki, Yasuyoshi; Iwaki, Yuki M.; Yuki, Yohei; Umei, Kentaro; Sugai, Tomoya; Yamaguchi, Yu; Watanabe, Ami; Oishi, Takeshi; Sato, Takaaki; Chida, Noritaka |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 11 |
| Pages of publication | 2570 - 2573 |
| a | 9.6397 ± 0.0006 Å |
| b | 13.6008 ± 0.0008 Å |
| c | 15.0461 ± 0.001 Å |
| α | 83.6966 ± 0.0019° |
| β | 77.488 ± 0.002° |
| γ | 77.9768 ± 0.0018° |
| Cell volume | 1879.2 ± 0.2 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 | 0.059 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections included in the refinement | 0.1506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.932 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 140286 (current) | 2015-07-05 | cif/ Updating files of 1520002, 1520003, 1520004 Original log message: Adding full bibliography for 1520002--1520004.cif. |
1520003.cif |
| 137396 | 2015-05-27 | cif/ Adding structures of 1520003 via cif-deposit CGI script. |
1520003.cif |
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Users of the data should acknowledge the original authors of the
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