Information card for entry 2212948

Structure parameters

• Common name: L-3-iodotyrosine hemihydrate
• Chemical name: (S)-2-Ammonio-3-(3-iodo-4-hydroxyphenyl)propanoate hemihydrate
• Formula: C9 H11 I N O3.5
• Calculated formula: C9 H11 I N O3.5
• SMILES: Ic1c(ccc(C[C@H]([NH3+])C(=O)[O-])c1)O.O
• Title of publication: 3-Iodo-<small>L</small>-tyrosine hemihydrate
• Authors of publication: Marcin Cymborowski; Maksymilian Chruszcz; Zbigniew Dauter; Wladek Minor
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1557 - o1559
• a: 18.789 ± 0.001 Å
• b: 5.908 ± 0.001 Å
• c: 9.624 ± 0.001 Å
• α: 90°
• β: 91.04 ± 0.01°
• γ: 90°
• Cell volume: 1068.1 ± 0.2 ų
• Cell temperature: 109 ± 2 K
• Ambient diffraction temperature: 109 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0221
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No