Information card for entry 2019865

Structure parameters

• Chemical name: 7,10-Bis-<i>O</i>-(2,2,2-trichloroethoxycarbonyl)-10-deacetyl baccatin III‒ethyl acetate‒water (1/1/1)
• Formula: C39 H48 Cl6 O17
• Calculated formula: C39 H48 Cl6 O17
• SMILES: ClC(Cl)(Cl)COC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(=C([C@@H](OC(=O)OCC(Cl)(Cl)Cl)C(=O)[C@]12C)C3(C)C)C.O=C(OCC)C.O
• Title of publication: Towards validating new enzymatic routes for synthetic conversion: 7,10-bis-<i>O</i>-(2,2,2-trichloroethoxycarbonyl)-10-deacetyl baccatin III‒ethyl acetate‒water (1/1/1)
• Authors of publication: Wang, Li; Li, Ya-jun; Li, Zheng-wei
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• a: 14.7029 ± 0.0012 Å
• b: 16.6256 ± 0.0014 Å
• c: 18.8428 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4606 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0895
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes