1,7,9-TRIMETHYL-2,6-PURINEDIONE MONOHYDRATE, C8H10N4O2-CENTER-DOT-H2O

被引：6

作者：

PARVEZ, M ^{[1
]}

FERGUSON, G ^{[1
]}

机构：

[1] UNIV GUELPH,DEPT CHEM & BIOCHEM,GUELPH N1G 2W1,ON,CANADA

来源：

ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS | 1994年 / 50卷

关键词：

D O I：

10.1107/S0108270193012636

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The fused-ring system is essentially planar. Both N atoms of the five-membered ring are methylated with a delocalized positive charge (resulting in a zwitterionic structure, 1,7,9-trimethyl-2,6-dioxo-1,3-dihydropurin-(7/9)-ium-3-ide). One N atom of the six-membered ring is also methylated and the other has a formal negative charge. The crystal contains three types of hydrogen bonding, O-H...O, O-H...N and C-H...O with O...O 2.918 (3), O...N 2.896(3) and C...O 3.009(3) Angstrom, and H...acceptor 2.05 (4)-2.06(4) Angstrom.

引用

页码：1303 / 1305

页数：3

共 18 条

[1] SYSTEMATIC ANALYSIS OF STRUCTURAL DATA AS A RESEARCH TECHNIQUE IN ORGANIC-CHEMISTRY [J].

ALLEN, FH ;

KENNARD, O ;

TAYLOR, R .

ACCOUNTS OF CHEMICAL RESEARCH, 1983, 16 (05) :146-153

[2] 1-1 COMPLEX OF THEOPHYLLINE AND PARA-NITROPHENOL [J].

AOKI, K ;

ICHIKAWA, T ;

KOINUMA, Y ;

IITAKA, Y .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1978, 34 (JUL) :2333-2336

[3] 2-1 CRYSTAL COMPLEX OF 5,5-DIETHYLBARBITURIC ACID (BARBITAL) AND CAFFEINE [J].

CRAVEN, BM ;

GARTLAND, GL .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 1974, 30 (MAY15) :1191-1195

[4] X-RAY SCATTERING FACTORS COMPUTED FROM NUMERICAL HARTREE-FOCK WAVE FUNCTIONS [J].

CROMER, DT ;

MANN, JB .

ACTA CRYSTALLOGRAPHICA SECTION A-CRYSTAL PHYSICS DIFFRACTION THEORETICAL AND GENERAL CRYSTALLOGRAPHY, 1968, A 24 :321-&

[5] CRYSTAL-STRUCTURES OF POLYIODIDE SALTS AND MOLECULAR-COMPLEXES .3. STRUCTURES OF 3 CRYSTALS CONTAINING APPROXIMATELY-LINEAR CHAINS OF TRIIODIDE IONS [TETRA NORMAL-BUTYLAMMONIUM TRIIODIDE, BIS (BENZAMIDE) HYDROGEN TRIIODIDE, CAFFEINE MONOHYDRATE HYDROGEN TRIIODIDE [J].

HERBSTEIN, FH ;

KAFTORY, M ;

KAPON, M ;

SAENGER, W .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 1981, 154 (1-2) :11-30

[6]

JOHNSON CK, 1976, ORNL5138 REP

[7]

Koo C. H., 1978, J KOREAN CHEM SOC, V22, P86

[8]

MAIN P, 1980, MULTAN SYSTEM COMPUT

[9] POLYPHENOL CAFFEINE COMPLEXATION [J].

MARTIN, R ;

LILLEY, TH ;

BAILEY, NA ;

FALSHAW, CP ;

HASLAM, E ;

MAGNOLATO, D ;

BEGLEY, MJ .

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1986, (02) :105-106

[10] CRYSTAL AND MOLECULAR-STRUCTURE OF 1,3,7-TRIMETHYL-2,6-PURINEDIONE HYDROCHLORIDE DIHYDRATE (CAFFEINE HYDROCHLORIDE DIHYDRATE) [J].

MERCER, A ;

TROTTER, J .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1978, 34 (FEB) :450-453

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