2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2-propanamidobenzoate

被引:1
|
作者
Natarajan, Sampath [1 ]
Mathews, Rita [1 ]
机构
[1] Konkuk Univ, Dept Adv Technol Fus, Seoul 143701, South Korea
关键词
HYDROGEN-BONDING PATTERNS; ACID; 1/1; CRYSTAL;
D O I
10.1107/S1600536811035501
中图分类号
O7 [晶体学];
学科分类号
0702 ; 070205 ; 0703 ; 080501 ;
摘要
In the title salt, C12H14ClN4+center dot C10H10NO3-, zwitterionic N-H center dot center dot center dot O interactions form an R-2(2)(8) ring. The crystal structure is stabilized by N-H center dot center dot center dot O and N-H center dot center dot center dot N hydrogen bonds involving two different eight-membered rings. An N-H center dot center dot center dot O interaction occurs between the pyrimidine ring (donor) and carboxylate group (acceptor) while the other ring is formed by N-H center dot center dot center dot N interactions, which form a dimer between two symmetry-related salts. An intramolecular N-H center dot center dot center dot O hydrogen bond forms a six-membered ring in the benzoate. Intermolecular C-H center dot center dot center dot O interactions are also observed.
引用
收藏
页码:O2567 / U1789
页数:13
相关论文
共 50 条
  • [1] 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2-acetamidobenzoate
    Natarajan, Sampath
    Mathews, Rita
    ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, 2011, 67 : O2357 - U480
  • [2] Rationalizing the stability and interactions of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2-hydroxy-3,5-dinitrobenzoate salt
    Tahir, Muhammad Nawaz
    Ashfaq, Muhammad
    de la Torre, Alexander E.
    Caballero, Julio
    Hernandez-Rodriguez, Erix W.
    Ali, Akbar
    JOURNAL OF MOLECULAR STRUCTURE, 2019, 1193 : 185 - 194
  • [3] Pyrimethamine-Based Novel Co-Crystal Salt: Synthesis, Single-Crystal Investigation, Hirshfeld surface analysis and DFT inspection of the 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2,4-dichlorobenzoate (1:1) (DECB)
    Ashfaq, Muhammad
    Bogdanov, Georgii
    Ali, Akbar
    Tahir, Muhammad Nawaz
    Abdullah, Safia
    JOURNAL OF MOLECULAR STRUCTURE, 2021, 1235
  • [4] Single crystal investigation, Hirshfeld surface analysis and DFT exploration of the pyrimethamine-based novel organic salt: 2, 4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3-carboxybenzoate hydrate (1:1:1)
    Ashfaq, Muhammad
    Bogdanov, Georgii
    Glebov, Viktor
    Ali, Akbar
    Tahir, Muhammad Nawaz
    Abdullah, Safia
    JOURNAL OF MOLECULAR STRUCTURE, 2021, 1224
  • [5] Single crystal investigation, Hirshfeld surface analysis and DFT exploration of the pyrimethamine-based novel organic salt: 2, 4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 3-carboxybenzoate hydrate (1:1:1)
    Ashfaq, Muhammad
    Bogdanov, Georgii
    Glebov, Viktor
    Ali, Akbar
    Tahir, Muhammad Nawaz
    Abdullah, Safia
    Journal of Molecular Structure, 2022, 1224
  • [6] DFT and single-crystal investigation of the pyrimethamine-based novel co-crystal salt: 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium-4-methylbenzoate hydrate (1:1:1) (DEMH)
    Ashfaq, Muhammad
    Ali, Akbar
    Kuznetsov, Aleksey
    Tahir, Muhammad Nawaz
    Khalid, Muhammad
    JOURNAL OF MOLECULAR STRUCTURE, 2021, 1228
  • [7] DFT and single crystal analysis of the pyrimethamine-based novel co-crystal salt: 2,4-diamino-5-(4-chloro-phenyl)-6-ethylpyrimidin-1-ium:4-hydroxybenzoate:methanol:hydrate (1:1:1:1) (DEHMH)
    Ashfaq, Muhammad
    Tahir, Muhammad Nawaz
    Kuznetsov, Aleksey
    Mirza, Shafaat Hussain
    Khalid, Muhammad
    Ali, Akbar
    JOURNAL OF MOLECULAR STRUCTURE, 2020, 1199 (1199)
  • [8] Synthesis, single crystal analysis and DFT based computational studies of 2,4-diamino-5-(4-chlorophenyl)-6-ethylpyrim idin-l-ium 3,4,5-trihydroxybenzoate-methanol (DETM)
    Tahir, Muhammad Nawaz
    Mirza, Shafaat Hussain
    Khalid, Muhammad
    Ali, Akbar
    Khan, Muhammad Usman
    Braga, Ataualpa Albert Carmo
    JOURNAL OF MOLECULAR STRUCTURE, 2019, 1180 : 119 - 126
  • [9] COMPARISON OF ANTI-TUMOR ACTIVITY AND TOXICITY OF 2,4-DIAMINO-5-(1-ADAMANTYL)-6-METHYLPYRIMIDINE AND 2,4-DIAMINO-5-(1-ADAMANTYL)-6-ETHYLPRIMIDINE
    ZAKREWSKI, SF
    DAVE, C
    ROSEN, F
    JOURNAL OF THE NATIONAL CANCER INSTITUTE, 1978, 60 (05) : 1029 - 1033
  • [10] DDMP (2,4-DIAMINO-5-(3',4'-DICHLOROPHENYL)-METHYLPYRIMIDINE)
    HILL, BT
    PRICE, LA
    CANCER TREATMENT REVIEWS, 1980, 7 (02) : 95 - 112