Information card for entry 4031066

Structure parameters

• Formula: C25 H25 I N2 O5
• Calculated formula: C25 H25 I N2 O5
• SMILES: I[C@H]1[C@@H]2OC(=N[C@@H](C2)C(=O)OC)[C@@H](NC(=O)OCC2c3ccccc3c3ccccc23)CC1
• 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: 4.9813 ± 0.0006 Å
• b: 15.186 ± 0.0017 Å
• c: 30.852 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2333.8 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0699
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No