Information card for entry 4031068

Structure parameters

• Formula: C25 H26 N2 O5
• Calculated formula: C25 H26 N2 O5
• SMILES: O=C1N[C@@H](CC=CCC[C@@H]1NC(=O)OCC1c2ccccc2c2ccccc12)C(=O)OC
• 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: 5.1384 ± 0.0003 Å
• b: 15.0009 ± 0.0009 Å
• c: 28.0218 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2159.9 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0886
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No