Information card for entry 1553251

Structure parameters

• Formula: C41.5 H70 N7 O13
• Calculated formula: C41.5 H70 N7 O13
• SMILES: C1(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(CCC2)[C@H](C(=O)NC(C)(C)C)[C@@H](NC(=O)[C@@H](N1)Cc1ccccc1)C)CO)CC(C)C)Cc1ccc(O)cc1.CO.CO.O.O.O.O
• Title of publication: Passive Membrane Permeability of Macrocycles Can Be Controlled by Exocyclic Amide Bonds.
• Authors of publication: Hickey, Jennifer L.; Zaretsky, Serge; St Denis, Megan A.; Kumar Chakka, Sai; Morshed, M. Monzur; Scully, Conor C. G.; Roughton, Andrew L.; Yudin, Andrei K.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2016
• Journal volume: 59
• Journal issue: 11
• Pages of publication: 5368 - 5376
• a: 13.571 ± 0.0009 Å
• b: 17.6203 ± 0.0011 Å
• c: 21.2057 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5070.8 ± 0.6 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No