Information card for entry 1506051

Structure parameters

• Formula: C26 H27 I N2 O5
• Calculated formula: C26 H27 I N2 O5
• SMILES: I[C@H]1[C@H]2N([C@@H](CC2)C(=O)OC)C(=O)[C@H](CC1)NC(=O)OCC1c2ccccc2c2ccccc12
• Title of publication: From macrocycle dipeptide lactams to azabicyclo[X.Y.0]alkanone amino acids: a transannular cyclization route for peptide mimic synthesis.
• Authors of publication: Surprenant, Simon; Lubell, William D.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 13
• Pages of publication: 2851 - 2854
• a: 5.763 ± 0.0002 Å
• b: 17.0035 ± 0.0008 Å
• c: 25.3668 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2485.72 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0661
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No