Information card for entry 2229564

Structure parameters

• Common name: 12b-acetoxy-12-(3-fluorobenzoyloxy)-4,6-bis(2,2,2-trichloroethoxycarbonyl)- 1,2a,3,4,4a,6,9,10,11,12,12a,12b-decahydro-9,11-dihydroxy-4a,8,13,13- tetramethyl-7,11-methano-5<i>H</i>-cyclodeca[3,4]benz[1,2-<i>b</i>]oxet-5-one monohydrate ethyl acetate monosolvate
• Chemical name: (1<i>S</i>,2<i>S</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>,7<i>S</i>,8<i>S</i>, 10<i>R</i>,13<i>S</i>)-2-Debenzoyl-10-deacetyl-2-(3-fluorobenzoyl)-7,10- bis(2,2,2-trichloroethoxycarbonyl)baccatin III monohydrate ethyl acetate monosolvate
• Formula: C39 H47 Cl6 F O17
• Calculated formula: C39 H47 Cl6 F O17
• SMILES: O=C(O[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)C(=O)[C@H](OC(=O)OCC(Cl)(Cl)Cl)C1=C(C)[C@H](C[C@@]([C@H]2OC(=O)c2cccc(c2)F)(C1(C)C)O)O)OC(=O)C)OCC(Cl)(Cl)Cl.CCOC(=O)C.O
• Title of publication: (1<i>S</i>,2<i>S</i>,3<i>R</i>,4<i>S</i>,5<i>R</i>,7<i>S</i>,8<i>S</i>,10<i>R</i>,13<i>S</i>)-2-Debenzoyl-10-deacetyl-2-(3-fluorobenzoyl)-7,10-bis(2,2,2-trichloroethoxycarbonyl)baccatin III ethyl acetate monosolvate monohydrate
• Authors of publication: Zhang, Chen; Xie, Cheng; Chang, Jun; Lu, Hong-Fu; Sun, Xun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o547
• a: 14.7037 ± 0.0011 Å
• b: 16.6601 ± 0.0012 Å
• c: 18.9258 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4636.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes