Information card for entry 4036070

Structure parameters

• Formula: C16 H19 I N3 O7.5 S
• Calculated formula: C16 H19 I N3 O7.5 S
• SMILES: I[C@H]1C[C@H](NS(=O)(=O)c2c(N(=O)=O)cccc2)C(=O)N2[C@H]1CC[C@H]2C(=O)OC.O
• 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: 20.3654 ± 0.0007 Å
• b: 10.686 ± 0.0004 Å
• c: 18.0155 ± 0.0007 Å
• α: 90°
• β: 91.228 ± 0.002°
• γ: 90°
• Cell volume: 3919.7 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No