Information card for entry 4036069

Structure parameters

• Formula: C18 H17 I N2 O5
• Calculated formula: C18 H17 I N2 O5
• SMILES: I[C@H]1[C@@H]2N(C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)C2)[C@@H](CC1)C(=O)OC
• Title of publication: Stereo- and regiochemical transannular cyclization of a common hexahydro-1H-azonine to afford three different indolizidinone dipeptide mimetics.
• Authors of publication: Atmuri, N. D. Prasad; Lubell, William D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 9.4104 ± 0.0006 Å
• b: 13.139 ± 0.0008 Å
• c: 14.3976 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1780.17 ± 0.19 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: 0.0333
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No