Research Information System
ZEITSCHRIFT FUR KRISTALLOGRAPHIE, vol.215, no.1, pp.48-51, 2000 (SCI-Expanded)
The title compound, C22H19N3O3 crystallizes in the triclinic space group P (1) over bar with a = 8.310(1) Angstrom, b = 9.890(1) Angstrom, c = 12.007(1) Angstrom, alpha = 92.17(1)degrees, beta = 97.32(1)degrees. gamma = 106.72(1)degrees; Z = 2; D-x = 1.3270(3) (g cm(-3)); R = 0.068 for 1618 observed reflections [I greater than or equal to 2 sigma(I)]. The angle between the least squares planes formed by the N1-C2-N3 and C4-C5-C6 atoms of the pyrimidine ring is 30.1(3)degrees. The dihydropyrimidine ring adopts a distorted boat conformation. The dihedral angle between the two phenyl rings is 48.4(1)degrees. The pyrazole ring in the title compound is distorted from planarity with a maximum deviation of 0.153(3) Angstrom for C4. Two molecules form a dimere with (1) over bar. There are the shortest four inter- and two intramolecular hydrogen bonds in the structure and {four intermolecular [N1-H1 = 0.860(3) Angstrom, N1...O2(i) = 2.902(3) Angstrom, H1...O2(i) = 2.129(2) Angstrom, N1-H1 ...O2(i) = 149.3(2)degrees; C4-H4 = 0.981(3) Angstrom, C4-H4...O70 = 2.895(4) Angstrom, H4...O70 = 2.460(2) Angstrom. C4-H4...O70 = 106.5(2)degrees; C65-H65 = 0.930(3) Angstrom, C65...O70(ii) = 3.336(4) Angstrom, H65...O70(ii) = 2.540(2) Angstrom, C65-H65 ...O70(ii) = 145.2(2)degrees and C71-H7IA = 1.02(3) Angstrom, C71...O50 = 3.188(6) Angstrom, H71A...O50 = 2.51(3) Angstrom, C71-H71A...O50 = 1213(2)degrees; (i) = 1 -x, 2 - y, -z, (ii) = -x, 2 - y, -1 -z] and two intramolecular [C4-H4 = 0.0980(3) Angstrom, C4...O70 = 2.895(3) Angstrom, H4...O70 = 2.460(2) Angstrom, C4-H4...O70 = 106.5(2)degrees and C71-H71A = 1.026(3) Angstrom, C71...O50 = 3.189(5) Angstrom, H71...O50 = 2.51(3) Angstrom, C71-H71A...O50 = 123(2)degrees]}.