Empirical Formula

C13H12ClN3O4

Formula weight

309.71

Temperature

294 K

Wavelength

0.71073 Å

Crystal system, space group

MONOCLINICP21/n

Unit cell dimensions

a = 15.00134(1) Å

α = 90.000˚

b = 6.4361(4) Å

β = 116.157(1)˚

c = 15.23156(10) Å

ν = 90.000˚

Volume

1320.00 A3

Z, Calculated density

4, 1.558 Mg/m3

Absorption coefficient

0.310 mm1

F(000)

640

Crystal size

0.31 × 0.24 × 0.15 mm3

Theta range

2.5 to 28.313 deg.

Limiting indices

−10 ≤ h ≤ 9, -12 ≤ k ≤ 12,

−10 ≤ l ≤ 10

Reflections collected

5459/2361 [R(int) = 0.035]

Completeness to θ = 28.5˚

99%

Refinement method

Full-matrix least-squares on F2

Data/restraints/parameters

2451/0/168

Goodness-of-fit on F^2

1.048

Final R indices

R1 = 0.0561, wR2 = 0.1677

R indices (all data)

R1 = 0.0561, wR2 = 0.1677

Largest diff. peak and hole

0.204 and −262e∙A3