Structure of 4-chlorochalcone

First COVID-19 molecular docking with a chalcone-based compound: synthesis, single-crystal structure and Hirshfeld surface analysis study

“…The dihedral angle between the two phenyl ring planes is 50.21 (5) , which is equal to the largest from earlier reported examples, e.g. 50.7 in 4-methylchalcone (Treadwell, 2006), 14.34 in 4-chlorochalcone (Li & Su, 1994) cone itself (Wu et al, 2014b). Our chalcone derivative has a torsion angle of 3.1 (4) for the O7-C7-C8-C9 moiety; this is quite different from that in 4-methylchalcone (16.3 ; Li & Su, 1994).…”

“…50.7 in 4-methylchalcone (Treadwell, 2006), 14.34 in 4-chlorochalcone (Li & Su, 1994) cone itself (Wu et al, 2014b). Our chalcone derivative has a torsion angle of 3.1 (4) for the O7-C7-C8-C9 moiety; this is quite different from that in 4-methylchalcone (16.3 ; Li & Su, 1994). There is almost a complete change of the torsion angles upon the calculated interaction of our chalcone with protease 7BQY (Table 2).…”

(2E)-1-(3-Chlorophenyl)-3-phenylprop-2-en-1-one

“…The title compound, (I), is a chalcone with 3-chlorophenyl and benzene rings bonded at the opposite ends of a propenone group, the biologically active region (Fig.1). The dihedral angle between mean planes of the benzene and chloro substituted benzene rings is 48.8 (3)° as compared to 14.3 (7)° in the 4-chloro benzene analogue compound (Li & Su, 1994). The angles between the mean plane of the prop-2-ene-1-one group and the mean planes of the 3-chlorophenyl and benzene rings are 27.0 (4)° and 27.9 (3)°, respectively, as compared to 19.4 (2)° and 11.9 (9)° in the aforementioned 4-chloro benzene compound.…”

“…For background to chalcones, see: Chen et al (1994); Marais et al (2005); Poornesh et al (2009); Ram et al (2000); ; Shettigar et al (2006Shettigar et al ( , 2008; Troeberg et al (2000). For related structures, see: Jasinski et al (2007); Li & Su (1994).…”

Second monoclinic form of (E)-3-(4-fluorophenyl)-1-phenylprop-2-en-1-one

“…For the first monoclinic polymorph of the title compound, see: Jing (2009). For related crystal structures, see: Li et al (1992); Li & Su (1994); For biological properties reports of chalcones, see: Foresti et al (2005); Nowakowska (2007); Kouskoura et al (2008); Zhang et al (2010); Doan & Tran (2011). For solventfree synthesis of chalcones, see: Srivastava (2008); Krishnakumar & Swaminathan (2011); Thirunarayanan et al (2012).…”