Information card for entry 4031065

Structure parameters

• Formula: C51 H52 I2 N4 O11
• Calculated formula: C51 H52 I2 N4 O11
• Title of publication: Insight into Transannular Cyclization Reactions To Synthesize Azabicyclo[X.Y.Z]alkanone Amino Acid Derivatives from 8-, 9-, and 10-Membered Macrocyclic Dipeptide Lactams.
• Authors of publication: Atmuri, N. D. Prasad; Lubell, William D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 10
• Pages of publication: 4904 - 4918
• a: 5.2638 ± 0.0002 Å
• b: 19.753 ± 0.0008 Å
• c: 46.4372 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4828.3 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0347
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No