Table 1.

Crystal data and the structure refinement details for compounds 4a–d.

	4a	4b	4c	4d
Chemical formula	C24H18F2N4	C24H18ClFN4	C25H21FN4O	C25H17ClF4N4
Mr	400.42	416.87	412.46	484.88
Crystal system, space group	Orthorhombic, Pna21	Orthorhombic, P212121	Monoclinic, C2/c	Monoclinic, P21/c
Temperature (K)	100	100	100	100
a, b, c (Å)	7.168 (2), 15.447 (4), 17.123 (5)	7.907 (2), 11.842 (3), 20.544 (4)	39.850 (8), 5.131 (2), 44.009 (9)	7.766 (2), 11.769 (3), 23.623 (5)
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 115.29 (3), 90	90, 98.54 (3), 90
V (Å3)	1895.9 (9)	1923.6 (8)	8136 (4)	2135.2 (9)
Z	4	4	16	4
Radiation type	Cu Kα	Mo Kα	Cu Kα	Cu Kα
µ (mm−1)	0.81	0.23	0.74	2.10
Crystal size (mm)	0.13 × 0.03 × 0.02	0.32 × 0.19 × 0.14	0.33 × 0.02 × 0.02	0.47 × 0.03 × 0.02
Tmin, Tmax	0.815, 1.000	0.994, 1.000	0.812, 1.000	0.453, 1.000
No. of measured, independent, and observed [I > 2σ(I)] reflections	9572, 3490, 3415	28147, 5625, 5150	43,588, 7927, 4121	13,249, 4111, 3338
Rint	0.019	0.031	0.091	0.029
(sin θ/λ)max (Å−1)	0.620	0.719	0.625	0.621
R[F2 > 2σ(F2)], wR(F2), S	0.028, 0.070, 1.06	0.034, 0.082, 1.03	0.064, 0.187, 1.03	0.039, 0.107, 1.02
Δρmax, Δρmin (e Å−3)	0.25, −0.14	0.31, −0.24	0.23, −0.27	0.25, −0.39
Absolute structure parameter	0.12 (4)	0.023 (15)	–	–