Crystal Structure, DFT Calculation, and Hirshfeld Surface Analysis of the 1-(Cyclohex-1-en-1-yl)-3-(prop-2-yn-1-yl)-1,3-dihydro-2H-benzimidazol-2-one

被引：4
|
作者：
Adardour, Mohamed [1 ]
Ait Lahcen, Marouane [1 ]
Hdoufane, Ismail [1 ]
Alanazi, Mohammed M. [2 ]
Loughzail, Mohamed [1 ]
Mousser, Henia [3 ]
Fleutot, Solenne [4 ]
Francois, Michel [4 ]
Cherqaoui, Driss [1 ,5 ]
Baouid, Abdesselam [1 ]
机构：
[1] Cadi Ayyad Univ, Fac Sci Semlalia, Lab Mol Chem, BP 2390, Marrakech 40000, Morocco
[2] King Saud Univ, Coll Pharm, Dept Pharmaceut Chem, POB 2457, Riyadh 11451, Saudi Arabia
[3] Univ Freres Mentouri Constantine 1, Lab Physicochim Analyt & Cristallochim Mat, Organometall & Biomol, Constantine 25000, Algeria
[4] Univ Lorraine, Inst Jean Lamour, CNRS, IJL, F-54000 Nancy, France
[5] Mohammed VI Polytech Univ, Sustainable Mat Res Ctr SUSMAT RC, Benguerir 43150, Morocco
来源：
CRYSTALS | 2023年 / 13卷 / 12期
关键词：
benzimidazolone derivative; cyclohexenyl; X-ray diffraction; DFT; Hirshfeld surface; BENZIMIDAZOLE DERIVATIVES; BIOLOGICAL EVALUATION;
D O I：
10.3390/cryst13121661
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
In this paper, we describe the synthesis and structural characterization of the 1-(cyclohex-1-en-1-yl)-3-(prop-2-yn-1-yl)-1,3-dihydro-2H-benzimidazol-2-one (2) via IR, NMR (H-1 and C-13), and HRMS. The crystal structure of the isolated organic compound 2 was confirmed through single-crystal X-ray diffraction analysis. The experimental results regarding the molecular geometry and intermolecular interactions within the crystal are in accordance with the DFT calculations and Hirshfeld surface analysis.
引用
收藏
页数：15
相关论文
共 50 条
  • [41] 1-(1-Benzofuran-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one
    Jeyaseelan, S.
    Devarajegowda, H. C.
    Venkatarama, G.
    Vinduvahini, M.
    D'souza, Alphonsus
    ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 2010, 66 : O466 - U3413
  • [42] (E)-3-(Anthracen-9-yl)-1-(furan-2-yl)prop-2-en-1-one
    Horkaew, Jirapa
    Suwunwong, Thitipone
    Chantrapromma, Suchada
    Karalai, Chatchanok
    Fun, Hoong-Kun
    ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 2010, 66 : O800 - U2058
  • [43] Crystal structure of 3-[4-(1-methylethyl)phenyl]-1-(naphthalen-2-yl)prop-2-en-1-one
    Assia, Sid
    Amel, Messai
    Nouara, Ziani
    Mahieddine, Mokhtari
    Kaddour, Lamara
    ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2014, 70 : O1009 - +
  • [44] (2E)-1-(1,3-Benzodioxol-5-yl)-3-(2-bromophenyl)prop-2-en-1-one
    Li, Hongqi
    Rathore, R. S.
    Kamath, K. Prakash
    Yathirajan, H. S.
    Narayana, B.
    ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 2010, 66 : O1289 - U381
  • [45] Crystal structure and Hirshfeld surface analysis of (E)-1-(2,4-dimethylfuran-3-yl)-3-phenylprop-2-en-1-one
    Khalilov, Ali N.
    Khrustalev, Victor N.
    Samigullina, Aida I.
    Akkurt, Mehmet
    Rzayev, Rovnag M.
    Bhattarai, Ajaya
    Mamedov, Brahim G.
    ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2023, 79 : 736 - +
  • [46] Crystal structure, Hirshfeld surface analysis and DFT study of (2Z)-2-(4-fluorobenzylinene)-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-Denzothiazin-3-one
    Hni, Brahim
    Sebbar, Nada Kheira
    Hokelek, Tuncer
    Ouzidan, Younes
    Moussaif, Ahmed
    Mague, Joel T.
    Essassi, El Mokhtar
    ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2019, 75 : 372 - +
  • [47] Crystal structure, Hirshfeld surface analysis and computational studies of 5-[(prop-2-en-1-yl)sulfan-yl]-1-[2-(trifluoromethyl)phenyl]-1H-tetrazole
    Slyvka, Yurii
    Goreshnik, Evgeny
    Pokhodylo, Nazariy
    Mys'kiv, Marian
    ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2019, 75 : 1331 - +
  • [48] (E)-1-(1,3-Benzodioxol-5-yl)-3-(3-bromophenyl)prop-2-en-1-one
    Li, Hongqi
    Sreevidya, T. V.
    Narayana, B.
    Sarojini, B. K.
    Yathirajan, H. S.
    ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 2008, 64 : O2387 - U2806
  • [49] 1-[(Cyclohexylidene) amino]-3-(prop-2en-1-yl) thiourea
    Mohamed, Shaaban K.
    Mague, Joel T.
    Akkurt, Mehmet
    Hassan, Alaa A.
    Albayati, Mustafa R.
    ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2014, 70 : 0827 - +
  • [50] Crystal structures of (2E)-1-(3-bromothiophen-2-yl)-3-(2-methoxyphenyl)prop-2-en-1-one and (2E)-1-(3-bromothiophen-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
    Naik, Vasant S.
    Shettigar, Venkataraya
    Berglin, Tyler S.
    Coburn, Jillian S.
    Jasinski, Jerry P.
    Yathirajan, Hemmige S.
    ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2015, 71 : 965 - +
12345