Stereochemical investigations of heterocyclic compounds. Part 4. Crystal and molecular structure of 3-chloro-5-cyclohexylamino-1-diisopropylamino-1H-1,2, 4,6-thia(IV)triazine

A. Kálmán, G. Argay, Eberhard Fischer, Gerhard Rembarz, Gundula Voss

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The structure of the title compound has been established by X-ray crystallography from diffractometer data. Crystals are monoclinic, space group P21, cell dimensions a = 12.730(3), b = 12.085(3), c = 13.369(4), β = 115.91(2)°, Z = 4 (i.e. two molecules in the asymmetric unit). The structure was solved by direct methods and refined by least-squares calculations to R 0.050 for the total 2 363 reflections. The thia(IV)triazine ring in both symmetry-independent molecules (A) and (B) is clearly nonplanar. The S IV atom situated at the top of a distorted trigonal pyramid makes three different S-N bonds (mean for each type: 1.669.1.640. and 1.621 Å). Their mean (1.643 Å) agrees with the means of reported values.

Original languageEnglish
Pages (from-to)1322-1327
Number of pages6
JournalJournal of the Chemical Society, Perkin Transactions 2
Issue number10
DOIs
Publication statusPublished - 1977

Fingerprint

Heterocyclic Compounds
Triazines
Molecular structure
Crystal structure
Molecules
X ray crystallography
Diffractometers
Atoms
Crystals

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

@article{e18e991453f348e8aa97818ff0dc60a8,
title = "Stereochemical investigations of heterocyclic compounds. Part 4. Crystal and molecular structure of 3-chloro-5-cyclohexylamino-1-diisopropylamino-1H-1,2, 4,6-thia(IV)triazine",
abstract = "The structure of the title compound has been established by X-ray crystallography from diffractometer data. Crystals are monoclinic, space group P21, cell dimensions a = 12.730(3), b = 12.085(3), c = 13.369(4), β = 115.91(2)°, Z = 4 (i.e. two molecules in the asymmetric unit). The structure was solved by direct methods and refined by least-squares calculations to R 0.050 for the total 2 363 reflections. The thia(IV)triazine ring in both symmetry-independent molecules (A) and (B) is clearly nonplanar. The S IV atom situated at the top of a distorted trigonal pyramid makes three different S-N bonds (mean for each type: 1.669.1.640. and 1.621 {\AA}). Their mean (1.643 {\AA}) agrees with the means of reported values.",
author = "A. K{\'a}lm{\'a}n and G. Argay and Eberhard Fischer and Gerhard Rembarz and Gundula Voss",
year = "1977",
doi = "10.1039/P29770001322",
language = "English",
pages = "1322--1327",
journal = "Journal of the Chemical Society, Perkin Transactions 2",
issn = "1470-1820",
publisher = "Royal Society of Chemistry",
number = "10",

}

TY - JOUR

T1 - Stereochemical investigations of heterocyclic compounds. Part 4. Crystal and molecular structure of 3-chloro-5-cyclohexylamino-1-diisopropylamino-1H-1,2, 4,6-thia(IV)triazine

AU - Kálmán, A.

AU - Argay, G.

AU - Fischer, Eberhard

AU - Rembarz, Gerhard

AU - Voss, Gundula

PY - 1977

Y1 - 1977

N2 - The structure of the title compound has been established by X-ray crystallography from diffractometer data. Crystals are monoclinic, space group P21, cell dimensions a = 12.730(3), b = 12.085(3), c = 13.369(4), β = 115.91(2)°, Z = 4 (i.e. two molecules in the asymmetric unit). The structure was solved by direct methods and refined by least-squares calculations to R 0.050 for the total 2 363 reflections. The thia(IV)triazine ring in both symmetry-independent molecules (A) and (B) is clearly nonplanar. The S IV atom situated at the top of a distorted trigonal pyramid makes three different S-N bonds (mean for each type: 1.669.1.640. and 1.621 Å). Their mean (1.643 Å) agrees with the means of reported values.

AB - The structure of the title compound has been established by X-ray crystallography from diffractometer data. Crystals are monoclinic, space group P21, cell dimensions a = 12.730(3), b = 12.085(3), c = 13.369(4), β = 115.91(2)°, Z = 4 (i.e. two molecules in the asymmetric unit). The structure was solved by direct methods and refined by least-squares calculations to R 0.050 for the total 2 363 reflections. The thia(IV)triazine ring in both symmetry-independent molecules (A) and (B) is clearly nonplanar. The S IV atom situated at the top of a distorted trigonal pyramid makes three different S-N bonds (mean for each type: 1.669.1.640. and 1.621 Å). Their mean (1.643 Å) agrees with the means of reported values.

UR - http://www.scopus.com/inward/record.url?scp=37049109724&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=37049109724&partnerID=8YFLogxK

U2 - 10.1039/P29770001322

DO - 10.1039/P29770001322

M3 - Article

AN - SCOPUS:37049109724

SP - 1322

EP - 1327

JO - Journal of the Chemical Society, Perkin Transactions 2

JF - Journal of the Chemical Society, Perkin Transactions 2

SN - 1470-1820

IS - 10

ER -