Skip to main content

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