Information card for entry 7154921

Structure parameters

• Formula: C16 H20 I N O5
• Calculated formula: C16 H20 I N O5
• SMILES: Ic1ccc(O[C@H]2C[C@H](N(C2)C(=O)OC(C)(C)C)C(=O)O)cc1
• 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: 6.4983 ± 0.0017 Å
• b: 10.457 ± 0.003 Å
• c: 27.274 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1853.3 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0905
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No