Information card for entry 7154923

Structure parameters

• Formula: C17 H22 I N O5
• Calculated formula: C17 H22 I N O5
• SMILES: C(=O)([C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)Oc1ccc(cc1)I)OC
• Title of publication: 4R- and 4S-iodophenyl hydroxyproline, 4R-pentynoyl hydroxyproline, and S-propargyl-4-thiolphenylalanine: conformationally biased and tunable amino acids for bioorthogonal reactions.
• Authors of publication: Forbes, Christina R.; Pandey, Anil K.; Ganguly, Himal K.; Yap, Glenn P. A.; Zondlo, Neal J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2327 - 2346
• a: 6.5131 ± 0.0013 Å
• b: 16.581 ± 0.003 Å
• c: 8.9446 ± 0.0018 Å
• α: 90°
• β: 95.961 ± 0.003°
• γ: 90°
• Cell volume: 960.7 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No