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oscillation range of 5˚ and processed using Denzo 9 . The reflections were merged with
Scalepack. All the frames could be indexed using a primitive trilinic lattice. The
structure was solved by direct methods using SHELXS-97 10 . Least-squares refinement
using SHELXL-97 10 with isotropic displacement parameters for all the non-hydrogen
atoms converged the residual to 0.1999. Subsequent refinements were carried out with
anisotropic thermal parameters for the non-hydrogen atoms. After eight cycles of
refinement the residuals converged to 0.0578. The hydrogen atoms were fixed at
chemically acceptable positions, and were allowed to ride on their parent atoms.
5.5 Results and discussion:
The details of crystal data and refinement are given in Table 1. The bond lengths and
bond angles of all the non-hydrogen atoms (Table 2 and 3.) and are in good agreement
with the standard values 10 . Figure 1 represents the ORTEP 12 diagram of the molecule
with thermal ellipsoids drawn at 50% probability.
In the title compound C33H27NO3, the 1,4-dihydropyridine ring is in boat
conformation, with atoms N1 and C4 deviating from the plane 13 (Cremer and Pople,
1975) defined by the atoms N1/C2/C3/C4/C5/C6 by 0.1793(2)Å and 0.271(2)Å,
respectively. The 1,4-dihydropyridine ring is puckered. The puckering parameters are
Q = 0.406(2)Å, θ =106.0(3)˚ and Φ =2.4(3)˚. The dihedral angle between the least
squares planes of the ring 1 and 2 is 87.70(1)˚, indicating that the ring 2 is nearly
orthogonal to the dihydropyridine ring. The dihedral angles between the plane (1,3),
(1,4) and (3,4) are 60.74(1)˚, 53.54˚ and 79.49˚, respectively. The structural
conformation of carbomyl groups at C3 and C5 position is described by the torsion
angle values of 50.09˚ and 161.10˚ and have -syn-periplanar and -anti-periplanr
conformations. The structure exhibits coplanarity of the carbomyl group (C=O) with
the conjugated double bond of the 1,4-dihydropyridine ring. The structure exhibit
both inter and intramolecular hydrogen bonds of the type N–H. . .O and C–H. . .O, the
hydrogen bonds bind the molecules into infinite one- dimensional chain. The
observed hydrogen bonds are listed in Table 4. The packing of the molecules down b
axis is shown in the Figure 2.