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Table 1 Summary of crystallographic data for the target compound

From: Vibrational spectral analysis, XRD-structure, computation, exoendo isomerization and non-linear optical crystal of 5-((5-chloro-1H-indol-2-yl)methylene)-1,3-diethyl-2-thioxodihy-dropyrimidine-4,6 (1H,5H)-dione

Parameters

 

Empirical formula

C17H16ClN3O2S

Formula weight

361.84

Crystal system, space group

Triclinic, P-1

Unit cell dimensions

a, b, c Å

9.1136 (3), 12.7475 (5), 15.6198 (6)

α, γ, β °

67.0300 (10), 81.2960 (10), 79.0530 (10)

Volume Å3

1634.36 (11) Å3

Z

4

Density (calculated) (Mg m−3)

1.471

Absorption coefficient (mm−1)

0.38

Crystal size (mm)

0.42 × 0.16 × 0.15

θ range for data collection

2.3–25.3

Reflections collected

37,028

Independent reflections

7138

Final [I > 2σ(I)]

0.064

R indices (all data)

CCDC

0.0635

1,532,937