Methylxanthines. II. Anhydrous theobromine

被引:30
作者
Ford, KA [1 ]
Ebisuzaki, Y [1 ]
Boyle, PD [1 ]
机构
[1] N Carolina State Univ, Dept Chem, Raleigh, NC 27695 USA
关键词
D O I
10.1107/S0108270198009469
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Clear crystals of anhydrous theobromine (3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione, C7H8N4O2) were grown by vacuum sublimation and the structure determined. The melting point of anhydrous theobromine has been determined as 620 (1) K, Two molecules in the asymmetric unit form a pseudo-centrosymmetric dimer and pack to form a layered structure of two-dimensional hydrogen-bonded networks.
引用
收藏
页码:1980 / 1983
页数:4
相关论文
共 18 条
[1]  
Allen F.H., 1993, CHEM AUTOMAT NEWS, V8, P31
[2]  
ALLEN FH, 1987, J CHEM SOC PERK T 2, pS1
[3]   SIR92 - a program for automatic solution of crystal structures by direct methods [J].
ALTOMARE, A ;
CASCARANO, G ;
GIACOVAZZO, G ;
GUAGLIARDI, A ;
BURLA, MC ;
POLIDORI, G ;
CAMALLI, M .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1994, 27 :435-435
[4]   HOW TO AVOID UNNECESSARILY LOW SYMMETRY IN CRYSTAL-STRUCTURE DETERMINATIONS [J].
BAUR, WH ;
TILLMANNS, E .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1986, 42 :95-111
[5]   PLATINUM(II) COMPLEXES OF METHYL-SUBSTITUTED XANTHINES - CRYSTAL-STRUCTURES OF K[PT(THEOBROMINE)CL3].H2O,TRANS-[PT(ISOCAFFEINE)2CL2].H2O AND K(ISOCAFFEINIUM)[PTCL4].H2O [J].
CROWSTON, EH ;
GOODGAME, DML ;
HAYMAN, PB ;
SLAWIN, AMZ ;
WILLIAMS, DJ .
INORGANICA CHIMICA ACTA, 1986, 122 (02) :161-168
[6]   Methylxanthines .1. Anhydrous theophylline [J].
Ebisuzaki, Y ;
Boyle, PD ;
Smith, JA .
ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS, 1997, 53 :777-779
[7]  
*ENR NON, 1994, CAD 4 ARGUS VERS 199
[8]   NRCVAX - AN INTERACTIVE PROGRAM SYSTEM FOR STRUCTURE-ANALYSIS [J].
GABE, EJ ;
LEPAGE, Y ;
CHARLAND, JP ;
LEE, FL ;
WHITE, PS .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1989, 22 :384-387
[9]   CRYSTAL-STRUCTURES OF THE POLYIODIDE SALTS (PHENACETIN)2-HI5 AND (THEOBROMINE)2-H2I8 [J].
HERBSTEIN, FH ;
KAPON, M .
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1979, 291 (1379) :199-218
[10]   I164-IONS IN CRYSTALLINE (THEOBROMINE)2.H2I8 - X-RAY STRUCTURE OF (THEOBROMINE)2.H2I8 [J].
HERBSTEIN, FH ;
KAPON, M .
JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1975, (16) :677-678