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Information card for entry 1520002
Preview
| Coordinates | 1520002.cif |
|---|---|
| Original paper (by DOI) | 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>,14<i>SR</i>)-13-hydroxy-7-methoxymethoxy-3-oxo-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.0^1,5^.0^6,11^]octadec-15-ene-10-yl benzoate |
|---|---|
| Formula | C29 H38 O8 |
| Calculated formula | C29 H38 O8 |
| SMILES | [C@@]123[C@H]([C@@H]4[C@H](CC[C@@H]([C@]4(C[C@@H]([C@@H](C(=CC1)C)C2(C)C)O)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(=CC1)C)C2(C)C)O)C)OC(=O)c1ccccc1)OCOC)OC(=O)O3 |
| 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 | 9.3612 ± 0.0006 Å |
| b | 19.6336 ± 0.0015 Å |
| c | 14.1965 ± 0.0009 Å |
| α | 90° |
| β | 101.762 ± 0.002° |
| γ | 90° |
| Cell volume | 2554.4 ± 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0733 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.1111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| 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. |
1520002.cif |
| 137395 | 2015-05-27 | cif/ Adding structures of 1520002 via cif-deposit CGI script. |
1520002.cif |
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Users of the data should acknowledge the original authors of the
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