Information card for entry 4036067

Structure parameters

• Formula: C23 H24 I N3 O7 S
• Calculated formula: C23 H24 I N3 O7 S
• SMILES: I[C@H]1[C@@H]2N(C(=O)[C@@H](N(S(=O)(=O)c3c(N(=O)=O)cccc3)Cc3ccccc3)C2)[C@H](C(=O)OC)CC1
• 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: 7.8514 ± 0.0004 Å
• b: 11.5391 ± 0.0006 Å
• c: 27.4981 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2491.3 ± 0.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• 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: 0.0555
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No