Allan, D R

McGregor, P A

Parsons, S

Pulham, C R

Pamela A. McGregor

David R. Allan

Simon Parsons

Colin R. Pulham

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The low-temperature and high-pressure crystal structures of cyclobutanol (C
                    4

The low-temperature and high-pressure crystal structures of cyclobutanol (C4H7OH) have been determined using single-crystal X-ray diffraction techniques. At temperatures below 220 K, cyclobutanol crystallizes in the Aba2 space group (Z' = 2) and its crystal structure is composed of pseudo-threefold hydrogen-bonded molecular catemers [assigned as C-2(2)(4) in graph-set notation], which lie parallel to the crystallographic a axis. At a pressure of 1.3 GPa, the crystal symmetry changes to Pna2(1) (Z' = 1) and the molecular catemers [expressed as C( 2) in graph-set notation] adopt a pseudo-twofold arrangement. This structural behaviour is in agreement with our previous observations for phenol and its halogenated derivatives 2-chlorophenol and 4-fluorophenol, where pressure was found to favour a molecular packing more closely associated with small alkyl groups rather than that of relatively bulky alkyl groups. In addition, an examination of the molecular coordination environment in the low-temperature and high-pressure structures of cyclobutanol reveals that the change in structure on application of pressure appears to be driven by the molecules assuming a packing arrangement which more closely resembles that adopted in hard-sphere structures.</p

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The low-temperature and high-pressure crystal structures of cyclobutanol (C4H7OH)

https://www.pure.ed.ac.uk/ws/files/9098086/The_low_temperature_and_high_pressure_crystal_structures_of_cyclobutanol_C4H7OH_.pdf

The low-temperature and high-pressure crystal structures of cyclobutanol (C4H7OH)

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