Table 1 Crystal data for 6a, 5b and 3c

Formula

C₈ F₄ K N₃

C₉ H₈ F₃ N₅ O S

C₁₄ H₈ F₈ N₄

Formula weight

253.21

291.26

384.24

Wavelength

0.71073

0.71073

0.71073

Crystal system

Monoclinic

Monoclinic

Orthorhombic

Space group

C2/c

P 21/n

P b c a

Unit cell dimensions (Å)

a = 11.882 (2)

b = 18.857 (4)

c = 7.7561 (15)

α = 90

β = 108.369 (3)

γ = 90

a = 9.0254 (9)

b = 7.5269 (8)

c = 17.9941 (19)

α = 90

β = 99.1260 (10)

γ = 90

a = 8.8425 (5)

b = 11.0779 (4)

c = 14.5459 (7)

α = 90

β = 90

γ = 90

Volume ų

1649.2 (6)

1206.9 (2)

1424.86 (12)

Z

8

4

4

Density (calculated) g cm⁻¹

2.040

1.603

1.791

F(000)

992

592

768

Crystal size

0.469 × 0.196 × 0.165

0.309 × 0.240 × 0.151

–

Θ range for data

2.99°–32.57°

0.999°–1.000°

3.264°–28.311°

Index range

−17 < h < 17

−28 < k < 28

−11 < l < 11

−12 < h < 12

−10 < k < 10

−25 < l < 25

−11 < h < 11

−14 < k < 13

−19 < l < 18

Absorption coefficient mm⁻¹

0.682

0.307

0.184

Parameters/restraints

148/0

0

0

Final R ^a ₁ . wR ^b ₂ (Obs. data)

0.0249, 0.0781

0.0503, 0.0411

0.0500, 0.1435

Final R ^a ₁ , wR ^b ₂ (all data)

0.0277, 0.0781

0.1207, 0.1122

0.0690, 0.1681

Goodness of fit on F ² (S)

1.468

1.035

1.295