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Crystal structure of 7-acetyl-5-benzoyl-6-phenyl-8-methyl-4,7-dihydropyrazolo[1,5-c]-1 H-pyrimidine-2-one

2000; De Gruyter; Volume: 215; Issue: 1 Linguagem: Inglês

10.1524/zkri.2000.215.1.48

2196-7105

Mehmet Akkurt, İsmail Çeli̇k, Semra İde, Zülbíye Önal, Behzat Altural,

Synthesis of heterocyclic compounds

The title compound, C 22 H 19 N 3 crystallizes in the triclinic space group P1 with a= 8.310(1) Å, b= 9.890(1) Å, c= 12.007(1) Å, α =92.17(1)°, β= 97.32(1)°, γ =106.72(1)°; Z=2; D x =1.3270(3) (gcm-3); R=0.068 for 1618 observed reflections [I ≥ 2σ (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)°. The dihydropyrimidine ring adopts a distorted boat conformation. The dihedral angle between the two phenyl rings is 48.4(1)°. The pyrazole ring in the title compound is distorted from planarity with a maximum deviation of 0.153(3) Å for C4. Two molecules form a dimere with 1. There are the shortest four inter- and two intramolecular hydrogen bonds in the structure and {four intermolecular [N1–H1= 0.860(3) Å, N1...O2 i = 2.902(3) Å, H1...O2 i = 2.129(2) Å, N1–H1...O2 i =.149.3(2)°, C4–H4=.0.981(3) Å, C4...O70= 2.895(4) Å, H4...O70= 2.460(2) Å, C4–H4...O70= 106.5(2)°; C65–H65= 0.930(3) Å, C65...O70 ii = 3.346(4) Å, H65...O70 ii = 2.540(2) Å, C65–H65...O70 ii = 145.2(2)° and C71–H71A= 1.02(3) Å, C71...O50= 3.188(6) Å, H71A...O50= 2.51(3) Å, C71–H71A...O50=123(2)°; (i) ≡ 1-x,2-y, -z, (ii) ≡ -x, 2-y, -1-z] and two intramolecular [C4–H4= 0.980(3) Å, C4...O70= 2.895(3) Å, H4...O70= 2.460(2) Å, C4–H4...O70= 106.5(2)° and C71–H71A= 1.026(3) Å, C71...O50= 3.189(5) Å, H71...O5= 2.51(3) Å, C71–H71A...O50= 123(2)°]}.