The crystal structure of 3-chloropropionic acid, C3H5ClO2

Hosten, Eric C.; Betz, Richard

doi:10.1515/ncrs-2020-0518

Cited by 1 publication

(1 citation statement)

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“…Other related structures in the CSD include 3-chloropropionic acid (CSD refcode EREBIP; Hosten & Betz, 2021), which similarly has the space group P2 1 /c and Z 0 = 2. It has an analogous 2D layered hydrogen-bonded network, although along the ab plane.…”

Section: Database Surveymentioning

confidence: 99%

Crystal structures of three β-halolactic acids: hydrogen bonding resulting in differing Z′

Gordon¹,

Liu²,

Shafei³

et al. 2022

Acta Crystallogr C Struct Chem

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The crystal structures of three β-halolactic acids have been determined, namely, β-chlorolactic acid (systematic name: 3-chloro-2-hydroxypropanoic acid, C3H5ClO3) (I), β-bromolactic acid (systematic name: 3-bromo-2-hydroxypropanoic acid, C3H5BrO3) (II), and β-iodolactic acid (systematic name: 2-hydroxy-3-iodopropanoic acid, C3H5IO3) (III). The number of molecules in the asymmetric unit of each crystal structure (Z′) was found to be two for I and II, and one for III, making I and II isostructural and III unique. The difference between the molecules in the asymmetric units of I and II is due to the direction of the hydrogen bond of the alcohol group to a neighboring molecule. Molecular packing shows that each structure has alternating layers of intermolecular hydrogen bonding and halogen–halogen interactions. Hirshfeld surfaces and two-dimensional fingerprint plots were analyzed to further explore the intermolecular interactions of these structures. In I and II, energy minimization is achieved by lowering of the symmetry to adopt two independent molecular conformations in the asymmetric unit.

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Section: Database Surveymentioning

confidence: 99%