Synthesis and crystal structure of 2-methoxy-4,6-bis(4-nitrophenoxy)-1,3,5-triazine

Abstract

The novel compound, 2-methoxy-4,6-bis(4-nitrophenoxy)-1,3,5-triazine has been synthesized starting from 2,4,6-trichloro-1,3,5-triazine and characterized by 1 H NMR, 13 C NMR, IR, mass spectroscopy and elemental analysis. The single crystal of the title compound was obtained and subjected to X-ray diffraction analysis. The single crystal data illustrates that it belongs to the monoclinic system, space group C2/c with a = 13.818(3) Å, b = 7.8964(16) Å, c = 30.718(6) Å, β = 96.52(3) o , V = 3330.0(12) Å 3 , Z = 8, Dc = 1.537 g/cm 3 , C16H11N5O7, Mr = 385.30, µ (MoKα) = 0.124 mm −1 , F(000) = 1584, the final R = 0.0489 and wR = 0.1821 for 2491 observed reflections with I>2σ(I).

Correlation between single crystal data and molecular mechanics calculation of 3-(2-hydroxy-phenylimino)-1,3-diphenyl-propan-1-one

“…The 1.4VDW values are 11.432, 12.956 and 10.651 kcal/ mol for L-keto-enol, L-compound and L-amineimine, respectively. (11) 120.06 (11) 120.559 C(19)-C(18)-C (17) 119.81 (13) 120.280 C(15)-C(16)-H (16) 122.1 (9) 117.861 C(19)-C(18)-H (18) 122.1 (8) 119.353 C(11)-C(16)-H (16) 117.8 (9) 121.521 C(17)-C(18)-H (18) 118.1 (8) 120.367 C(16)-C(11)-C (12) 119.30 (10) 119.904 C(21)-C(20)-C (19) 120.16 (12) 120.082 C(16)-C(11)-N (10) 124.81 (10) 125.107 C(21)-C(20)-H(20) 120.4 (14) 119.909 C(12)-C(11)-N (10) 115.73 (9) 114.919 C(19)-C(20)-H(20) 119.3 (14) 120.008 C(1)-N(10)-C (11) 131.00 (9) 134.273 C(17)-C(22)-C(21) 119.69 (12) 120.241 C(1)-N(10)-H (10) 113.1 (9) 114.008 C(17)-C(22)-H(22) 119.4 (9) 120.388 C(11)-N(10)-H (10) 115.9 (9) 111.715 C(21)-C(22)-H(22) 121.0 (9) 119.351 C(14)-C(13)-C (12) 119.91 (11) 121.484 C(7)-C(8)-C(9) 120.1 (2) 120.323 C(14)-C(13)-H (13) 121.7 (9) 119.220 C(7)-C(8)-H(8) 120 (2) 120.323 C(12)-C(13)-H (13) 118.3 (9) 119.297 C(9)-C(8)-H(8) 120 (2) 119.912 N(10)-C(1)-C (2) 121.32 (9) 119.961 C(20)-C(19)-C…”

“…As an adjunct to experimental chemistry, its significance continues to be enhanced by explosive increases in computer speed and power. The molecular mechanics MM2 force fields method with minimum RMS gradient = 0.1 (using CS Chem3D 7.0 which stand alone as application within the package program CS-ChemOffice was used to improve: (a) The Energy minimization for locating stable conformations, (b) Single point energy calculations for comparing conformations of the same molecule and (c) Searching conformational space by varying a single dihedral angle [8][9][10][11][12][13][14][15].…”