Table 1 X-ray crystal data collection and structure refinement parameters for H3 and H6.

From: Evaluating the antidiabetes and antioxidant activities of halogenated Schiff bases derived from 4-(diethylamino)salicylaldehyde: in vitro antidiabetes, antioxidant and computational investigation

Compound

H3

H6

Empirical formula

C17H19BrN2O

C17H18ClFN2O

Formula weight

347.25

320.78

Temperature/K

298(2)

298(2)

Crystal system

orthorhombic

monoclinic

Space group

P212121

P21/n

a/Å

6.9715(3)

10.2767(7)

b/Å

13.3864(6)

9.6538(7)

c/Å

17.1671(8)

15.9070(11)

α/°

90

90

β/°

90

93.1850(10)

γ/°

90

90

Volume/Å3

1602.09(12)

1575.68(19)

Z

4

4

ρcalcg/cm3

1.440

1.352

μ/mm−1

2.566

0.256

F(000)

712

672

Crystal size/mm3

0.320 × 0.080 ×  0.064

0.227 × 0.189 × 0.077

2Θ range for data collection/°

1.929 to 27.505

2.302 to 27.521

Index ranges

− 9 ≤ h ≤ 9, − 17 ≤ k ≤ 17, -22 ≤ l ≤ 22

− 13 ≤ h ≤ 13, − 12 ≤ k ≤ 12, − 20 ≤ l ≤ 20

Reflections collected

20,033

41,326

Independent reflections

3675 [Rint = 0.0449]

3624 [Rint = 0.0374]

Data/restraints/parameters

3675/0/196

3624/0/205

Goodness-of-fit on F2

1.034

1.060

Final R indexes [I >  = 2σ (I)]

R1 = 0.0387, wR2 = 0.0701

R1 = 0.0419, wR2 = 0.1034

Final R indexes [all data]

R1 = 0.0860, wR2 = 0.0827

R1 = 0.0592, wR2 = 0.1145

Largest diff. peak/hole/e Å−3

0.250 and − 0.324

0.215 and − 0.370

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