Evans K L, Fronczek F R, Gandour R D
Department of Chemistry, Louisiana State University, Baton Rouge 70803-1804.
Acta Crystallogr C. 1989 Nov 15;45 ( Pt 11):1831-2. doi: 10.1107/s0108270189007614.
C10H9ClO2, Mr = 196.6, monoclinic, P2(1)/c, a = 10.8146 (6), b = 8.8883 (8), c = 10.4110 (9) A, beta = 103.101 (6) degrees, V = 974.7 (3) A3, Z = 4, Dx = 1.340 g cm-3, lambda(Cu K alpha) = 1.54184 A, mu = 32.27 cm-1, F(000) = 408, T = 296 K, R = 0.061 for 1405 observations (of 2004 unique data). The molecule contains two methoxy groups; one is nearly coplanar with the benzenoid ring, with C-C-O-C torsion angle -5.2 (5) degrees, and the other, which resides between the chloro and the ethynyl groups, is nearly orthogonal, with the corresponding torsion angle 86.5 (4) degrees. The coplanar methoxy has an angle about O of 118.3 (2) degrees and the orthogonal, 114.7 (1) degrees. The O-CH3 distance in the coplanar methoxy is 1.426 (2) A compared to 1.439 (2) A in the orthogonal. The six-membered ring is planar, with maximum deviation 0.008 (3) A. The C-Cl distance is 1.734 (2) A, and the triple-bond distance is 1.179 (3) A. The ethynyl group forms a nearly linear C-H...O contact with the O atom of the orthogonal methoxy on a glide-related molecule, having C...O distance 3.293 (3) A and angle at H of 167 (3) degrees.
C10H9ClO2，Mr = 196.6，单斜晶系，P2(1)/c，a = 10.8146(6)，b = 8.8883(8)，c = 10.4110(9)埃，β = 103.101(6)度，V = 974.7(3)埃³，Z = 4，Dx = 1.340克/厘米³，λ(Cu Kα) = 1.54184埃，μ = 32.27厘米⁻¹，F(000) = 408，T = 296 K，对2004个独立数据中的1405个观测值，R = 0.061。该分子含有两个甲氧基；一个与苯环几乎共平面，C - C - O - C扭转角为 -5.2(5)度，另一个位于氯和乙炔基之间，几乎正交，相应的扭转角为86.5(4)度。共平面的甲氧基中O的夹角为118.3(2)度，正交的为114.7(1)度。共平面甲氧基中O - CH3距离为1.426(2)埃，而正交的为1.439(2)埃。六元环是平面的，最大偏差为0.008(3)埃。C - Cl距离为1.734(2)埃，三键距离为1.179(3)埃。乙炔基与一个滑移相关分子上正交甲氧基的O原子形成近乎线性的C - H...O接触，C...O距离为3.293(3)埃，H处的角度为167(3)度。
