(2E)-1-(4-Bromophenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one

Abstract

Key indicators: single-crystal X-ray study; T = 100 K; mean (C-C) = 0.006 Å; R factor = 0.035; wR factor = 0.078; data-to-parameter ratio = 12.1.In the title molecule, C 16 H 13 BrOS, the mean planes of the 4bromophenyl and 4-(methylsulfanyl)phenyl groups are twisted by 47.4 (2) from each other. The angles between the mean plane of the prop-2-en-1-one group and those of the 4-bromophenyl and 4-(methylsulfanyl)phenyl groups are 21.1 (4) and 26.3 (2) , respectively. Crystal packing is characterized by alignment of adjacent molecules syn to each other, oblique to the ac plane and stacked in parallel arrays along the c axis of the unit cell. The closest distance between 4bromophenyl rings is 4.536 (2) Å ; that between 4-(methylsulfanyl)phenyl groups is 4.539 (2) Å . Experimental Crystal dataC 16 H 13 BrOS M r = 333.23 Monoclinic, Cc a = 33.729 (6) Å b = 6.9503 (12) Å c = 5.8487 (10) Å = 90.868 (3) V = 1371.0 (4) Å 3 Z = 4Mo K radiation = 3.14 mm À1 T = 100 K 0.60 Â 0.50 Â 0.39 mm Data collectionBruker APEXII CCD diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 1996) T min = 0.515, T max = 1.000 (expected range = 0.151-0.294) 7498 measured reflections 2086 independent reflections 1986 reflections with I > 2(I) R int = 0.049

New, High Efficiency Nonlinear Optical Chalcone Co-Crystal and Structure–Property Relationship

“…The crystal structure of co-crystal can be explained on the basis of two other crystal structures, namely, (2 E )-1-(4-chlorophenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one (4Cl4MSP) and (2 E )-1-(4-bromophenyl)-3-[4(methylsulfanyl)phenyl]prop-2-en-1-one (4Br4MSP), , since it contains both Br/Cl substituents. The crystal packing of the co-crystal is similar compared with other two crystals, with molecules aligned in a parallel head-to-tail fashion (Figure ).…”

Study on third-order nonlinear optical properties of 4-methylsulfanyl chalcone derivatives using picosecond pulses

“…The compounds were synthesized by following the standard procedure namely Clainsen-Schmidt condensation method [19][20][21]. This is a reaction of substituted acetophenone with substituted benzaldehyde in the presence of an alkali.…”