5′-Methylsulfanyl-4′-oxo-7′-phenyl-3′, 4′-dihydro-1′H-spiro-[cyclohexane-1,2′-quinazoline] -8′-carbonitrile dimethyl-formamide monosolvate

Xuan Liu; Daxin Shi; Jianhong Tang; Deli Yang; Jiarong Li

doi:10.1107/S1600536811026948

5′-Methylsulfanyl-4′-oxo-7′-phenyl-3′, 4′-dihydro-1′H-spiro-[cyclohexane-1,2′-quinazoline] -8′-carbonitrile dimethyl-formamide monosolvate

Xuan Liu, Daxin Shi, Jianhong Tang, Deli Yang, Jiarong Li^*

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

In the title compound, C ₂₁H ₂₁N ₃OS· C ₃H ₇NO, the carbonitrile molecule is built up of two fused six-membered rings and one six-membered ring linked through a spiro C atom. The 1,3-diaza ring adopts an envelope conformation and the cyclo-hexane ring adopts a chair conformation. The dihedral angle between the aromatic rings is 46.7 (3)°. In the crystal, the components are linked by N - H⋯O hydrogen bonds.

Original language	English
Pages (from-to)	o2016
Journal	Acta Crystallographica Section E: Structure Reports Online
Volume	67
Issue number	8
DOIs	https://doi.org/10.1107/S1600536811026948
Publication status	Published - Aug 2011

Keywords

R factor = 0.047
T = 153 K
data-to-parameter ratio = 19.8
mean σ(CC) = 0.002 Å
single-crystal X-ray study
wR factor = 0.117

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title = "5′-Methylsulfanyl-4′-oxo-7′-phenyl-3′, 4′-dihydro-1′H-spiro-[cyclohexane-1,2′-quinazoline] -8′-carbonitrile dimethyl-formamide monosolvate",

abstract = "In the title compound, C 21H 21N 3OS· C 3H 7NO, the carbonitrile molecule is built up of two fused six-membered rings and one six-membered ring linked through a spiro C atom. The 1,3-diaza ring adopts an envelope conformation and the cyclo-hexane ring adopts a chair conformation. The dihedral angle between the aromatic rings is 46.7 (3)°. In the crystal, the components are linked by N - H⋯O hydrogen bonds.",

keywords = "R factor = 0.047, T = 153 K, data-to-parameter ratio = 19.8, mean σ(CC) = 0.002 {\AA}, single-crystal X-ray study, wR factor = 0.117",

author = "Xuan Liu and Daxin Shi and Jianhong Tang and Deli Yang and Jiarong Li",

year = "2011",

month = aug,

doi = "10.1107/S1600536811026948",

language = "English",

volume = "67",

pages = "o2016",

journal = "Acta Crystallographica Section E: Structure Reports Online",

issn = "1600-5368",

publisher = "International Union of Crystallography",

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TY - JOUR

T1 - 5′-Methylsulfanyl-4′-oxo-7′-phenyl-3′, 4′-dihydro-1′H-spiro-[cyclohexane-1,2′-quinazoline] -8′-carbonitrile dimethyl-formamide monosolvate

AU - Liu, Xuan

AU - Shi, Daxin

AU - Tang, Jianhong

AU - Yang, Deli

AU - Li, Jiarong

PY - 2011/8

Y1 - 2011/8

N2 - In the title compound, C 21H 21N 3OS· C 3H 7NO, the carbonitrile molecule is built up of two fused six-membered rings and one six-membered ring linked through a spiro C atom. The 1,3-diaza ring adopts an envelope conformation and the cyclo-hexane ring adopts a chair conformation. The dihedral angle between the aromatic rings is 46.7 (3)°. In the crystal, the components are linked by N - H⋯O hydrogen bonds.

AB - In the title compound, C 21H 21N 3OS· C 3H 7NO, the carbonitrile molecule is built up of two fused six-membered rings and one six-membered ring linked through a spiro C atom. The 1,3-diaza ring adopts an envelope conformation and the cyclo-hexane ring adopts a chair conformation. The dihedral angle between the aromatic rings is 46.7 (3)°. In the crystal, the components are linked by N - H⋯O hydrogen bonds.

KW - R factor = 0.047

KW - T = 153 K

KW - data-to-parameter ratio = 19.8

KW - mean σ(CC) = 0.002 Å

KW - single-crystal X-ray study

KW - wR factor = 0.117

UR - http://www.scopus.com/inward/record.url?scp=80051541307&partnerID=8YFLogxK

U2 - 10.1107/S1600536811026948

DO - 10.1107/S1600536811026948

M3 - Article

AN - SCOPUS:80051541307

SN - 1600-5368

VL - 67

SP - o2016

JO - Acta Crystallographica Section E: Structure Reports Online

JF - Acta Crystallographica Section E: Structure Reports Online

IS - 8

ER -

5′-Methylsulfanyl-4′-oxo-7′-phenyl-3′, 4′-dihydro-1′H-spiro-[cyclohexane-1,2′-quinazoline] -8′-carbonitrile dimethyl-formamide monosolvate

Abstract

Keywords

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