Information card for entry 1547360

Structure parameters

• Formula: C15 H16 I N3 O7 S
• Calculated formula: C15 H16 I N3 O7 S
• SMILES: I[C@H]1[C@@H](C(=O)N2[C@H]1CC[C@H]2C(=O)OC)NS(=O)(=O)c1c(N(=O)=O)cccc1
• Title of publication: Peptidomimetic Synthesis by Way of Diastereoselective Iodoacetoxylation and Transannular Amidation of 7-9-Membered Lactams.
• Authors of publication: Atmuri, N. D. Prasad; Reilley, David J.; Lubell, William D.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5066 - 5069
• a: 5.3844 ± 0.0004 Å
• b: 21.4986 ± 0.0016 Å
• c: 8.2956 ± 0.0006 Å
• α: 90°
• β: 106.438 ± 0.004°
• γ: 90°
• Cell volume: 921.02 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No