Information card for entry 1521277

Structure parameters

• Formula: C20 H27 Br N4 O
• Calculated formula: C20 H27 Br N4 O
• SMILES: Brc1c(C/N=C2\N[C@@H]3[C@H](N4[C@@]2(CCC4)C3)C(=O)NC(C)(C)C)cccc1
• 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: 8.9698 ± 0.0004 Å
• b: 18.4284 ± 0.0008 Å
• c: 12.3981 ± 0.0005 Å
• α: 90°
• β: 98.31 ± 0.002°
• γ: 90°
• Cell volume: 2027.88 ± 0.15 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.0228
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No