Table 1.

Crystal data and structure refinement for compound 3b.

Empirical formula	C15H10Br2FNO
Formula weight	399.06
Temperature	173(2) K
Wavelength	0.71073 Å
Crystal system	Monoclinic
Space group	P2(1)/n
Unit cell dimensions	a = 13.0752(6) Å α = 90°b = 8.0086(3) Å β = 111.8230(10)°c = 14.3026(6) Å γ = 90°
Volume	1390.35(10) Å3
Z	4
Density (calculated)	1.906 Mg/m3
Absorption coefficient	5.835 mm−1
F(000)	776
Crystal size	0.41 × 0.40 × 0.20 mm3
Theta range for data collection	1.80 to 27.99°.
Index ranges	−17 ≤ h ≤ 17, −10 ≤ k ≤ 10, −18 ≤ l ≤ 16
Reflections collected	17097
Independent reflections	3358 [R(int) = 0.0768]
Completeness to theta = 27.00°	99.9%
Absorption correction	Integration
Max. and min. transmission	0.3882 and 0.1983
Refinement method	Full-matrix least-squares on F2
Data / restraints / parameters	3358 / 0 / 185
Goodness-of-fit on F2	0.922
Final R indices [I>2sigma(I)]	R1 = 0.0277, wR2 = 0.0561
R indices (all data)	R1 = 0.0391, wR2 = 0.0584
Largest diff. peak and hole	0.470 and −0.709 e.Å−3