Chemical formula

C₁₀H₁₃N₃OS

Formula weight

223.29 g/mol

Temperature

100 (2) K

Wavelength

0.71073 Å

Crystal size

0.068 × 0.180 × 0.708 mm

Crystal habit

Clear light colourless plate

Crystal system

Orthorhombic

Space group

P b c a

Unit cell dimensions

a = 13.3144 (13) Å

α = 90˚

b = 8.9064 (9) Å

β = 90˚

c = 18.6349 (18) Å

γ = 90˚

Volume

2209.8 (4) ų

Z

8

Density (calculated)

1.342 g/cm³

Absorption coefficient

0.270 mm⁻¹

F (000)

944

Theta range for data collection

2.19˚ to 26.38˚

Index ranges

−16 ≤ h ≤ 16, −11 ≤ k ≤ 11, −23 ≤ l ≤ 23

Reflections collected

23,947

Independent reflections

2263 [R(int) = 0.0653]

Max. and min. transmission

1.0000 and 0.9270

Refinement method

Full-matrix least-squares on F²

Refinement program

SHELXL-2014 (Sheldrick, 2014)

Function minimized

Data/restraints/parameters

2263/0/188

Goodness-of-fit on F²

1.139

Δ/σ_max

0.001

Final R indices

1843 data; I > 2σ (I)

R1 = 0.0412, wR2 = 0.1018

All data

R1 = 0.0534, wR2 = 0.1085

Weighting scheme

where

Largest diff. peak and hole

0.592 and −0.228 eÅ⁻³

R.M.S. deviation from mean

0.064 eÅ⁻³