Table 1 Crystal data and structure refinement parameters of 3a and 3b

Empirical formula

C₂₂H₂₁N₃S

C₂₄H₂₅N₃S

Formula weight

359.48

387.53

Temperature/K

296.15

296.15

Crystal system

Monoclinic

Triclinic

Space group

P2₁/a

P-1

a/Å

8.3072 (11)

16.4823 (7)

b/Å

13.5441 (19)

16.9423 (8)

c/Å

17.410 (2)

17.6368 (7)

α/°

90

106.027 (4)

β/°

92.275 (12)

110.499 (4)

γ/°

90

96.744 (4)

Volume/ų

1957.3 (4)

4306.6 (3)

Z

4

8

Wave length Å

0.71073

0.71073

Diffraction radiation type

MoKα

MoKα

ρ_calcmg/mm³

1.220

1.195

µ/mm⁻¹

0.175

0.164

F (000)

760.0

1648.0

Crystal size/mm³

0.340 × 0.140 × 0.060

0.41 × 0.13 × 0.11

2θ range for data collection

5.756 to 59.036°

5.7 to 59.02°

Index ranges

−8 ≤ h ≤ 10, −17 ≤ k ≤ 17, −21 ≤ l ≤ 22

−21 ≤ h ≤ 22, −21 ≤ k ≤ 23, −23 ≤ l ≤ 24

Reflections collected

11,893

53,398

Independent reflections

4728 [R (int) = 0.0988]

20,881 [R (int) = 0.0574]

Data/restraints/parameters

4728/0/236

20,881/0/1013

Goodness-of-fit on F²

0.837

1.016

Final R indexes [I >=2σ (I)]

R₁ = 0.0659, wR₂ = 0.1162

R₁ = 0.0752, wR₂ = 0.1475

Final R indexes [all data]

R₁ = 0.2559, wR₂ = 0.1809

R₁ = 0.2263, wR₂ = 0.2183

Largest diff. peak/hole/e Å⁻³

0.18/−0.20

0.36/−0.29