Abstract:In the title compound, C31H26N20, the pyrazoline ring is in a distorted sofa conformation, the cyclohexanone ring of the tetralone moiety is in a half-chair conformation and the other aromatic rings are planar.
AbstractThe title steroidal carboxy-keto ether, C22H3204, forms non-centrosymmetric dimers involving two distinct carboxyl-to-ether hydrogen bonds [O...O = 2.718(3)
“…The pyrazole-to-methyl bond lengths C11-C12 and C5-C6 (Table 1) are very close to those observed in 1-(p-nitrophenyl)-3-methyl-4-bromopyrazole (Lapasset & Falgueirettes, 1972). The N1-N2 and N3-N4 bond lengths are within the values [1.2348 (8)-1.385 (4) Å ] reported for N-N bonds in pyrazole rings (Krishna et al, 1999).…”
Key indicatorsSingle-crystal X-ray study T = 173 K Mean (C-C) = 0.003 Å R factor = 0.049 wR factor = 0.125 Data-to-parameter ratio = 14.4For details of how these key indicators were automatically derived from the article, see
“…The pyrazole-to-methyl bond lengths C11-C12 and C5-C6 (Table 1) are very close to those observed in 1-(p-nitrophenyl)-3-methyl-4-bromopyrazole (Lapasset & Falgueirettes, 1972). The N1-N2 and N3-N4 bond lengths are within the values [1.2348 (8)-1.385 (4) Å ] reported for N-N bonds in pyrazole rings (Krishna et al, 1999).…”
Key indicatorsSingle-crystal X-ray study T = 173 K Mean (C-C) = 0.003 Å R factor = 0.049 wR factor = 0.125 Data-to-parameter ratio = 14.4For details of how these key indicators were automatically derived from the article, see
“…The N1-N2 and N3-N4 distances agree well with bond lengths reported in related compounds [e.g. 1.385 (4) Å ; Krishna et al, 1999]. The pyrazole rings are nearly planar, the maximum deviations from their mean planes being 0.010 (4) Å for atom N4 and 0.006 (4) Å for atom C2.…”
In the title compound, C13H18N4O2, the dihedral angle between the two planar pyrazole rings is 2.20 (9)°; the relative orientation of the rings is also characterized by a C—C—C—C torsion angle of 179.07 (16)°.
“…The dihedral angles between the pyrazoline ring and the phenyl ring attached to C10 is different in I and II with values of 26.4(3) • and 4.3(2) • , respectively. In 2-pyrazoline derivatives when N3 has no substitution, the N3 N4 bond shows a double-bond character [12]. When N3 has a phenyl ring, the single bond is found to be rather shorter as shown membered heterocyclic ring adopts the distorted envelope conformation.…”
There are two molecules in the asymmetric unit (I and II). The structure consists of a 2-pyrazoline ring and three aromatic rings two of which are free and the third one is condensed with a 3-methyl-4(3H)-pyrimidine ring (4(3H)-Quinazolinone). While the pyrazoline ring is in the distorted envelope conformation, the free aromatic rings are planar and the pyrimidine ring deviates from the planarity. The crystal structure is stabilized by C H· · ·O inter and intramolecular bonds.
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