Information card for entry 1521278

Structure parameters

• Formula: C33 H53 N7 O7
• Calculated formula: C33 H53 N7 O7
• SMILES: O=C1N[C@H](C(=O)N[C@H]([C@H](N2[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC1)CC(C)C)C)CCC2)C(=O)NC(C)(C)C)C)Cc1ccccc1.O
• Title of publication: Mechanistic investigation of aziridine aldehyde-driven peptide macrocyclization: the imidoanhydride pathway
• Authors of publication: Zaretsky, Serge; Hickey, Jennifer L.; Tan, Joanne; Pichugin, Dmitry; St. Denis, Megan A.; Ler, Spencer; Chung, Benjamin K. W.; Scully, Conor C. G.; Yudin, Andrei K.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5446
• a: 10.0804 ± 0.0003 Å
• b: 9.9982 ± 0.0003 Å
• c: 19.7575 ± 0.0006 Å
• α: 90°
• β: 103.299 ± 0.0017°
• γ: 90°
• Cell volume: 1937.88 ± 0.1 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No