Information card for entry 7153759

Structure parameters

• Formula: C29 H33 F3 O9
• Calculated formula: C29 H33 F3 O9
• SMILES: FC1(F)C2=C(C(=O)C[C@](O)(C2(C)C)[C@@H](OC(=O)c2ccccc2)[C@H]2[C@](C1=O)([C@H](F)C[C@H]1OC[C@@]21OC(=O)C)C)C.O
• Title of publication: Synthesis and biological evaluation of new paclitaxel analogs and discovery of potent antitumor agents.
• Authors of publication: Nicolaou, Kyriacos C.; Valiulin, Roman A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 25
• Pages of publication: 4154 - 4163
• a: 11.3351 ± 0.0008 Å
• b: 8.8693 ± 0.0006 Å
• c: 13.8303 ± 0.0009 Å
• α: 90°
• β: 97.095 ± 0.001°
• γ: 90°
• Cell volume: 1379.77 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1275
• 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