Information card for entry 1545389

Structure parameters

• Formula: C41 H68 F3 N7 O8
• Calculated formula: C41 H68 F3 N7 O8
• SMILES: O=C(NCCc1ncccc1)[C@H](C)[C@@H](OC)[C@H]1N(CCC1)C(=O)C[C@@H](OC)[C@@H](N(C)C(=O)[C@@H](NC(=O)[C@@H]([NH2+]C)C(C)C)C(C)C)[C@@H](C)CC.FC(F)(F)C(=O)[O-].N#CC
• Title of publication: Investigation of Hydrophilic Auristatin Derivatives for Use in Antibody Drug Conjugates.
• Authors of publication: Mendelsohn, Brian A.; Barnscher, Stuart D.; Snyder, Josh T.; An, Zili; Dodd, Jennifer M.; Dugal-Tessier, Julien
• Journal of publication: Bioconjugate chemistry
• Year of publication: 2017
• Journal volume: 28
• Journal issue: 2
• Pages of publication: 371 - 381
• a: 9.4629 ± 0.0004 Å
• b: 15.2084 ± 0.0007 Å
• c: 15.6029 ± 0.0006 Å
• α: 90°
• β: 93.466 ± 0.003°
• γ: 90°
• Cell volume: 2241.39 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No