SOLID-PHASE CONFORMATIONAL-ANALYSIS OF A 13-MEMBERED HETEROCYCLE - 8,13-DIOXO-1,4,7-TRIOXACYCLOTRIDECANE (DIETHYLENE GLYCOL CYCLIC ADIPATE)

被引：0

作者：

MORENOMANAS, M ^{[1
]}

ROGLANS, A ^{[1
]}

PINIELLA, JF ^{[1
]}

ALVAREZLARENA, A ^{[1
]}

机构：

[1] UNIV AUTONOMA BARCELONA,DEPT CRYSTALLOGR,E-08193 BARCELONA,SPAIN

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 1992年 / 202卷 / 1-2期

关键词：

CRYSTAL AND MOLECULAR STRUCTURE; 13-MEMBERED RING; CONFORMATIONAL ANALYSIS; DIETHYLENE GLYCOL CYCLIC ADIPATE;

D O I：

10.1524/zkri.1992.202.1-2.109

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

The crystal structure of the title compound (C10H16O5) has been determined by X-ray diffraction methods in order to ascertain the preferred conformation. Crystals are monoclinic, space group P2(1)/c (No. 14) with a = 8.020(2), b = 16.188(1), c = 8.559(1) angstrom, beta = 99.87(1), V = 1094.7(3) angstrom3, Z = 4, D = 1.312 g . cm-3, lambda(MoK(alpha)) = 0.71069 angstrom, mu = 0.9 cm-1, F(000) = 432, T = 293 K. The final R was 0.045 for 1026 observed reflections. The conformation is of the [13333] type with comers at C2, C3, C6, C9 and C12. Both ester groups are in syn conformation.

引用

页码：109 / 114

页数：6

共 20 条

[1] CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTER - COMPUTER-BASED SEARCH, RETRIEVAL, ANALYSIS AND DISPLAY OF INFORMATION [J].

ALLEN, FH ;

BELLARD, S ;

BRICE, MD ;

CARTWRIGHT, BA ;

DOUBLEDAY, A ;

HIGGS, H ;

HUMMELINK, T ;

HUMMELINKPETERS, BG ;

KENNARD, O ;

MOTHERWELL, WDS ;

RODGERS, JR ;

WATSON, DG .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1979, 35 (OCT) :2331-2339

[2] ITERATIVE FORCE-FIELD CALCULATIONS OF CYCLOUNDECANE, CYCLOTRIDECANE, AND CYCLOPENTADECANE [J].

ANET, FAL ;

RAWDAH, TN .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (25) :7810-7814

[3]

ANET FAL, 1988, CONFORMATIONAL ANAL, P43

[4]

[Anonymous], 1974, INT TABLES XRAY CRYS, VIV

[5] PREPARATION OF BETA-KETOMACROLACTONES AND BETA-KETODIOLIDES USING S-TERT-BUTYL 3-OXOBUTANETHIOATE AND S-TERT-BUTYL 4-DIETHYLPHOSPHONO-3-OXOBUTANETHIOATE [J].

BOOTH, PM ;

BROUGHTON, HB ;

FORD, MJ ;

FOX, CMJ ;

LEY, SV ;

SLAWIN, AMZ ;

WILLIAMS, DJ ;

WOODWARD, PR .

TETRAHEDRON, 1989, 45 (23) :7565-7580

[6] EXPLORATORY CALCULATIONS OF MEDIUM AND LARGE RINGS .1. CONFORMATIONAL MINIMA OF CYCLOALKANES [J].

DALE, J .

ACTA CHEMICA SCANDINAVICA, 1973, 27 (04) :1115-1129

[7] EXPLORATORY CALCULATIONS OF MEDIUM AND LARGE RINGS .2. CONFORMATIONAL INTERCONVERSIONS IN CYCLOALKANES [J].

DALE, J .

ACTA CHEMICA SCANDINAVICA, 1973, 27 (04) :1130-1148

[8]

DALE J, 1976, TOP STEREOCHEM, V9, P119

[9] CRYSTAL-STRUCTURE OF 2 N-METHYLTHIOLACTAMS CONTAINING ODD-MEMBERED RINGS - C9H17NS AND C13H25NS [J].

FLIPPEN, JL .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1972, 28 (DEC15) :3618-3624

[10] ON THE CRYSTAL CONFORMATIONS OF CYCLIC PHENYLSEMICARBAZONES, (CH2)N-1 CNNHCONHC6H5, WITH N=10,11,12,13 AND 16 [J].

GROTH, P .

ACTA CHEMICA SCANDINAVICA SERIES A-PHYSICAL AND INORGANIC CHEMISTRY, 1980, 34 (08) :609-620

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