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Principles of crystal packing in O-isopropyl-N-aryl-thiocarbamides: iPrOC(S)N(H)C6H4-4-Y: Y = H, Cl, and Me

“…10,11 Here, in circumstances of close packing, 10 it is proposed that volume considerations hold sway so that substituents with similar volume profiles should be substitutable; 11 the volume of a chloride atom is 19 A ˚3 and that of a methyl group is 24 A ˚3. 11 A number of studies have now appeared exploring this principle as a design element in crystal engineering [11][12][13][14][15][16][17][18][19] and these show varying degrees of reliability with approximately one-third of surveyed molecules demonstrating isostructural packing in cases of chloro-methyl exchange, 14 i.e. coincidently reminiscent of the carboxylic acid dimer synthon.…”

Host compounds based on the rigid 9,10-dihydro-9,10-ethanoanthracene framework: selectivity behaviour in mixed isomeric dichlorobenzenes

“…The host molecule in H3 · m -DCB also assumed the “inactive” form 37–39 (as in H2 · o -DCB and 3( H2 )· m -DCB) and, therefore, in this complex were identified intramolecular host π⋯π (3.561(2) Å, slippage 1.396 Å) and two O–H⋯π interactions (2.538 Å (155°) and 2.528 Å (166°), Fig. 11).…”

“…7b (the reason for the ALERT level B in the checkcif report is that the two hydroxyl groups in H2 do not form H-bonds with single acceptor atoms, but instead engage in these intramolecular O–H⋯π interactions with the phenyl groups of the anthracene unit). Since no strong host intramolecular hydrogen bonding interactions were evident in this complex, this host molecular geometry is referred to as the “inactive” form of H2 , as defined by Csöregh et al 37–39…”

“…9), this being, once more, the “inactive” form of H2 , since no strong intramolecular host O–H⋯O interactions could be identified in this complex . 37–39…”