title: 1-Ethynyl-2,7-dimethoxynaphthalene: an example of hydrogen bonding between an ethynylic hydrogen and a methoxyl oxygen.
abstract: C14H12O2, Mr = 212.3, triclinic, P1, a = 6.6160 (12), b = 11.359 (2), c = 16.217 (2) A, alpha = 80.640 (11), beta = 86.305 (13), gamma = 78.858 (12) degrees, V = 1179.2 (4) A3, Z = 4, D chi = 1.196 g cm-3, lambda(Cu K alpha) = 1.54184 A, mu = 6.01 cm-1, F(000) = 448, T = 295 K, R = 0.039 for 3488 observations (of 4844 unique data). The crystal consists of two independent molecules related by a C--H...O contact. The donor is the ethynylic H on one molecule, and the acceptor is the methoxyl O ortho to the ethynylic group on the other molecule. The = C--H...O bond length (C to O distance) is 3.260 (2) A and the angle at H is 164 (1) degrees. The naphthalene ring system of the two independent molecules shows an average deviation from planarity of 0.007 (2) and 0.008 (2) A with respective maximum deviations of 0.015 (1) and 0.014 (2) A.
authors.affiliation: Department of Chemistry, Louisiana State University, Baton Rouge 708003-1804.
authors.forename: P
authors.initials: P
authors.lastname: Prince
authors.forename: F R
authors.initials: FR
authors.lastname: Fronczek
authors.forename: R D
authors.initials: RD
authors.lastname: Gandour
mesh_terms: D006860:Hydrogen Bonding; D008968:Molecular Conformation; D015394:Molecular Structure; D009281:Naphthalenes / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry*; D014961:X-Ray Diffraction
chemical_list: D009281:Naphthalenes; C067505:1-ethynyl-2,7-dimethoxynaphthalene; D010100:Oxygen