Information card for entry 2022602

Structure parameters

• Common name: 3-Iodolactic acid
• Chemical name: 2-Hydroxy-3-iodopropanoic acid
• Formula: C3 H5 I O3
• Calculated formula: C3 H5 I O3
• SMILES: ICC(O)C(=O)O
• Title of publication: Crystal structures of three β-halolactic acids: hydrogen bonding resulting in differing <i>Z</i>'
• Authors of publication: Gordon, Matthew N.; Liu, Yanyao; Shafei, Ibrahim H.; Brown, M. Kevin; Skrabalak, Sara E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 4
• Pages of publication: 257 - 264
• a: 11.4762 ± 0.0008 Å
• b: 5.437 ± 0.0004 Å
• c: 9.1941 ± 0.0007 Å
• α: 90°
• β: 92.848 ± 0.003°
• γ: 90°
• Cell volume: 572.97 ± 0.07 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes