Molecular structure of 3,7-dimethyl-9-thia-3,7-diazabicyclo[3.3.1]nonane-9,9-dioxide

被引：0

作者：

Vlasova, L. I. ^{[1
]}

Baibulatova, N. Z. ^{[1
]}

Grabovski, S. A. ^{[1
]}

Haukka, M. ^{[2
]}

Dokichev, V. A. ^{[1
]}

Tomilov, Yu. V. ^{[3
]}

机构：

[1] Russian Acad Sci, Inst Organ Chem, Ufa Sci Ctr, Ufa 450001, Russia

[2] Univ Eastern Finland, Dept Chem, Joensuu, Finland

[3] Russian Acad Sci, ND Zelinsky Inst Organ Chem, Moscow 117901, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2013年 / 54卷 / 02期

关键词：

single crystal X-ray diffraction study; 3,7-dimethyl-9-thia-3,7-diazabicyclo[3.3.1]nonane-9,9-dioxide; CRYSTAL;

D O I：

10.1134/S0022476613020297

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

By a single crystal X-ray diffraction study the molecular structure of 3,7-dimethyl-9-thia-3,7-diazabicyclo[3.3.1]nonane-9,9-dioxide having a chair-chair conformation with a diequatorial arrangement of methyl groups at nitrogen atoms is determined. Compound 1 C8H16N2O2S crystallizes in the space group Pnma with the following cell parameters: a = 11.0262(3) , b = 14.4490(3) , c = 6.1780(3) .

引用

页码：465 / 467

页数：3

共 18 条

[1]

Annika B., 2005, US patent, Patent No. [6,887,881 B1, 6887881]

[2]

[Anonymous], 2008, SADABS BRUKER AXS SC

[3]

[Anonymous], CAMBR STRUCT DAT SYS

[4]

Farrugia L. J., 1999, Journal of Applied Crystallography, V32, P837, DOI [DOI 10.1107/S0021889812029111, 10.1107/S0021889899006020, DOI 10.1107/S0021889899006020]

[5]

Frisch M, 2015, Gaussian 09, revision a 02

[6] Oxidation of some cage hydrocarbons by dioxiranes. Nature of the transition structure for the reaction of C-H bonds with dimethyldioxirane: a comparison of B3PW91 density functional theory with experiment [J].

Grabovskiy, Stanislav A. ;

Antipin, Arcadiy V. ;

Ivanova, Elena V. ;

Dokichev, Vladimir A. ;

Tomilov, Yuriy V. ;

Kabal'nova, Natalie N. .

ORGANIC & BIOMOLECULAR CHEMISTRY, 2007, 5 (14) :2302-2310

[7] CRYSTAL STRUCTURE OF 4-METHYLTHIOMORPHOLINE-1,1-DIOXIDE [J].

HERDKLOTZ, J ;

SASS, RL .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1969, B 25 :1614-+

[8] COMPARISON OF DENSITY-FUNCTIONAL AND MP2 CALCULATIONS ON THE WATER MONOMER AND DIMER [J].

KIM, K ;

JORDAN, KD .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (40) :10089-10094

[9]

Kuzmina L. G., 2000, CHEM HETEROCYCL COMP, V36, P1103

[10] CONFORMATIONAL CONTROL IN THE 3,7-DIAZABICYCLO[3.3.1]NONANE SYSTEM [J].

MCCABE, PH ;

MILNE, NJ ;

SIM, GA .

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1985, (10) :625-626

← 1 2 →