Information card for entry 1501808

Structure parameters

• Common name: Dolastatin-16
• Formula: C49 H79 N7 O13
• Calculated formula: C49 H73 N7 O13
• SMILES: O1[C@H](C(=O)N(C)[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N2[C@H](C(=O)N[C@@H]([C@H](C(=O)O[C@H](C(=O)N3[C@@H](CCC3)C1=O)C)C)C(C)C)CCC2)[C@@H](Cc1ccccc1)C)C(C)C)C(C)C.C(#N)C.O.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: 10.844 ± 0.005 Å
• b: 16.113 ± 0.005 Å
• c: 16.05 ± 0.005 Å
• α: 90 ± 0.005°
• β: 104.062 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2720.4 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No