Information card for entry 4031067

Structure parameters

• Formula: C24 H24 N2 O5
• Calculated formula: C24 H24 N2 O5
• SMILES: O=C1N[C@@H](CCC=C[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: 4.8504 ± 0.0004 Å
• b: 11.6933 ± 0.0009 Å
• c: 18.5551 ± 0.0015 Å
• α: 90°
• β: 96.39 ± 0.004°
• γ: 90°
• Cell volume: 1045.85 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0465
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No