Crystal and Molecular Structure of 1,1-Bis(methylthio)-5-(4-chlorophenyl)-1,4-pentadien-3-one

Table 1

Crystal data and structure solution details.

CCDC number	963549
Empirical formula	C13 H13 ClOS2
Formula weight	557.51
Wavelength	1.5418 Å
Crystal system, space group	Monoclinic, C2/𝑐
Unit cell dimensions	𝑎=25.576(3) Å, 𝑏=8.0886(3) Å, 𝑐=14.145(2)  Å, 𝛼=90^∘,
	𝛽=108.68(1)°, 𝛾=90^∘
Volume	2772.1(6) Å^3
𝑍, calculated density	4, 1.336 Mg/m^3
Absorption coefficient	5.096 mm^−1
𝐹(000)	1184
Crystal size	0.15×0.1×0.1
Theta range for data collection	3.65 to 67.93°
Index ranges	−30 ≤ ℎ ≤ 28, 0 ≤ 𝑘 ≤ 9, 0 ≤ 𝑙 ≤ 16
Reflections collected/unique	2517/2065
Goodness-of-fit on 𝐹^2	1.059
Final 𝑅 indices [𝐼 > 2 sigma(𝐼)]	𝑅1=0.0593,   𝑤𝑅2=0.1659
𝑅 indices [all data]	𝑅1=0.0706, 𝑤𝑅2=0.1813
Largest difference peak and hole	0.386 and −0.387 e·Å^−3