Information card for entry 1520002

Structure parameters

• 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 ų
• 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