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Table 1 SC-XRD experimental details of ethyl 2-[2-(2-nitrobenzylidene)hydrazinyl]thiazole-4-carboxylate (1)

From: Synthesis, crystal structure, Hirshfeld surface investigation and comparative DFT studies of ethyl 2-[2-(2-nitrobenzylidene)hydrazinyl]thiazole-4-carboxylate

Crystal data

Chemical formula

C13H12N4O4S

Mr

320.33

Crystal system, space group

Monoclinic, P21/c

Temperature (K)

296

a, b, c (Å)

14.423 (3), 11.270 (2), 9.2375 (16)

β (°)

105.510 (7)

V3)

1446.9 (5)

Z

4

Radiations

Mo Kα

µ (mm−1)

0.25

Crystal size (mm)

0.38 × 0.18 × 0.16

Data collection

Diffractometer

Bruker Kappa APEXII CCD

Absorption correction

Multi-scan (SADABS; Bruker, 2005)

Tmin, Tmax

0.895, 0.970

No. of measured, independent and

observed [I > 2σ(I)] reflections

9460, 3409, 1921

Rint

0.060

(sin θ/λ)max−1)

0.658

Refinement

R[F2 > 2σ(F2)], wR(F2), S

0.061, 0.166, 1.01

No. of reflections

3409

No. of parameters

200

H-atom treatment

H-atom parameters constrained

Δρmax, Δρmin (e Å−3)

0.36, − 0.29