title: The low-temperature and high-pressure crystal structures of cyclobutanol (C4H7OH).
abstract: 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 C2 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.
authors.affiliation: School of Physics and Astronomy, The University of Edinburgh, King's Buildings, West Mains Road, Edinburgh EH9 3JZ, Scotland.
authors.forename: Pamela A
authors.initials: PA
authors.lastname: McGregor
authors.forename: David R
authors.initials: DR
authors.lastname: Allan
authors.forename: Simon
authors.initials: S
authors.lastname: Parsons
authors.forename: Colin R
authors.initials: CR
authors.lastname: Pulham