Information card for entry 1520003

Structure parameters

• 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 ų
• 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