Information card for entry 1501809

Structure parameters

• Common name: ?'TFA-dolaphenvaline'
• Formula: C13 H14 F3 N O3
• Calculated formula: C13 H14 F3 N O3
• SMILES: FC(F)(F)C(=O)N[C@@H]([C@@H](Cc1ccccc1)C)C(=O)O
• Title of publication: Antineoplastic agents. 590. X-ray crystal structure of dolastatin 16 and syntheses of the dolamethylleuine and dolaphenvaline units.
• Authors of publication: Pettit, George R.; Smith, Thomas H.; Xu, Jun-Ping; Herald, Delbert L.; Flahive, Erik J.; Anderson, Collin R.; Belcher, Paul E.; Knight, John C.
• Journal of publication: Journal of natural products
• Year of publication: 2011
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 1003 - 1008
• a: 7.9918 ± 0.0005 Å
• b: 6.385 ± 0.0005 Å
• c: 13.4458 ± 0.0011 Å
• α: 90°
• β: 103.181 ± 0.001°
• γ: 90°
• Cell volume: 668.03 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No