2-[Carbamothioyl(2-hydroxyethyl)amino]ethyl benzoate: crystal structure, Hirshfeld surface analysis and computational study

QR Code

2-[Carbamothioyl(2-hydroxyethyl)amino]ethyl benzoate: crystal structure, Hirshfeld surface analysis and computational study

The title di-substituted thiourea, C12H16N2O3S, has the hydroxylethyl and ethyl benzoate substituents bound to the same amine-N atom, and is twisted, having a (+)syn-clinal conformation with the Namine—C—C—O(hydroxyl, carbonyl) torsion angles of 49.39 (13) and 59.09 (12)°, respectively; the dihe...

Full description

Bibliographic Details
Main Authors:	Tan, Sang Loon , Tiekink, Edward R. T.
Format:	Article
Language:	English
Published:	International Union of Crystallography 2020
Subjects:	QD Chemistry
Online Access:	http://eprints.sunway.edu.my/1298/ http://eprints.sunway.edu.my/1298/1/Tiekink%20Acta%20Cryst%202020%20E76%20933.pdf

Similar Items

Ethyl 3-amino-4-[(2-hydroxyethyl)amino]benzoate
by: Arumugam, Natarajan, et al.
Published: (2010)

3,3-Bis(2-hydroxyethyl)-1-(4-nitrobenzoyl)thiourea: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2020)

3,3-Bis(2-hydroxyethyl)-1-[(4-methylphenyl)carbonyl]thiourea: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2019)

(Tris{2-[(5-chloro-2-oxidobenzylidene-κO)amino-κN]ethyl}amine-κN)ytterbium(III): crystal structure and Hirshfeld surface analysis
by: Lee, See Mun *, et al.
Published: (2016)

A 1:2 co-crystal of 2,2′-thiodibenzoic acid and triphenylphosphane oxide: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2018)

A 1:2 co-crystal of 2,2′-dithiodibenzoic acid and benzoic acid: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2019)

2,2′-(Disulfanediyl)dibenzoic acid N,N-dimethylformamide monosolvate: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2020)

Crystal structure of 2-methyl-N-{[2-(pyridin-2-yl)ethyl]carbamothioyl}- benzamide
by: Ameram, Nadiah, et al.
Published: (2015)

Hydrazinium 2-amino-4-nitrobenzoate dihydrate: crystal structure and Hirshfeld surface analysis
by: Wardell, James L., et al.
Published: (2017)

A 1:1:1 co-crystal solvate comprising 2,2′-dithiodibenzoic acid, 2-chlorobenzoic acid and N,N-dimethylformamide: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2019)

Bis[bis(N-2-hydroxyethyl,N-isopropyl-dithiocarbamato)mercury(II)]2: crystal structure and Hirshfeld surface analysis
by: Jotani, Mukesh M., et al.
Published: (2016)

The 1:2 co-crystal formed between N,N′-bis(pyridin-4-ylmethyl)ethanediamide and benzoic acid: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2020)

Crystal structure, Hirshfeld surface analysis and computational study of the 1:2 co-crystal formed between N,N′-bis(pyridin-4-ylmethyl)ethanediamide and 4-chlorobenzoic acid
by: Tan, Sang Loon *, et al.
Published: (2020)

Crystal structure, Hirshfeld surface analysis and computational study of the 1:2 co-crystal formed between N,N′-bis[(pyridin-4-yl)methyl]ethanediamide and 3-chlorobenzoic acid
by: Tan, Sang Loon *, et al.
Published: (2020)

N,N′-Bis(pyridin-3-ylmethyl)ethanediamide monohydrate: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2020)

Two dialkylammonium salts of 2-amino-4-nitrobenzoic acid: crystal structures and Hirshfeld surface analysis
by: Wardell, James L., et al.
Published: (2016)

Bis[N-(2-hydroxyethyl)-N-isopropyldithiocarbamato-κ2S,S′](piperazine-κN)cadmium: crystal structure and Hirshfeld surface analysis
by: Siti Artikah M. Safbri,, et al.
Published: (2016)

Crystal structure of N-carbamothioyl-2- methylbenzamide
by: Adam, Farook, et al.
Published: (2015)

1-Chloro-4-[2-(4-chlorophenyl)ethyl]benzene and its bromo analogue: crystal structure, Hirshfeld surface analysis and computational chemistry
by: Jotani, Mukesh M., et al.
Published: (2019)

[N,N-Bis(2-hydroxyethyl)dithiocarbamato κ2S,S] bis(triphenylphosphane-κP)copper(I) chloroform monosolvate: crystal structure, Hirshfeld surface analysis and solution NMR measurements
by: Tan, Sang Loon *, et al.
Published: (2016)

2-{[Bis(propan-2-yl)carbamothioyl]sulfanyl}acetic acid
by: Lee, See Mun *, et al.
Published: (2019)

fac-Acetonitriletricarbonyl(dimethylcarbamodithioato-κ2S,S′)rhenium(I): crystal structure and Hirshfeld surface analysis
by: Tan, Sang Loon *, et al.
Published: (2017)

1-Ethyl 2-methyl 3,4-bis(acetyloxy)pyrrolidine-1,2-dicarboxylate: crystal structure, Hirshfeld surface analysis and computational chemistry
by: Dallasta Pedroso, Sofia, et al.
Published: (2020)

Crystal structures of the 1:1 salts of 2-amino-4-nitrobenzoate with each of (2-hydroxyethyl)dimethylazanium, tert-butyl(2-hydroxyethyl)azanium and 1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium
by: Wardell, James L., et al.
Published: (2018)

N,N′-Bis(pyridin-4-ylmethyl)oxalamide benzene monosolvate: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Sang Loon *, et al.
Published: (2019)

4-[(1E)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]benzene-1,3-diol chloroform hemisolvate: crystal structure, Hirshfeld surface analysis and computational study
by: Khairuanuar, N. L., et al.
Published: (2020)

Crystal structure of bis[N-(2-hydroxyethyl)-N-methyldithiocarbamato-κ2 S,S′](pyridine)zinc(II) pyridine monosolvate and its N-ethyl analogue
by: Poplaukhin, Pavel, et al.
Published: (2017)

1-{(E)-[4-(4-Hydroxyphenyl)butan-2-ylidene]amino}-3-phenylthiourea: crystal structure, Hirshfeld surface analysis and computational study
by: Tan, Ming Yueh, et al.
Published: (2021)

2-[(1E)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]-6-methoxyphenol: crystal structure and Hirshfeld surface analysis
by: Enis Nadia Md Yusof,, et al.
Published: (2016)

2-[(1E)-({[(Benzylsulfanyl)methanethioyl]amino}- imino)methyl]-6-methoxyphenol: crystal structure and Hirshfeld surface analysis
by: Md Yusof, Enis Nadia, et al.
Published: (2016)

2-Amino-4,6-dimethylpyridinium benzoate
by: Mohd Razip, Asaruddin, et al.
Published: (2010)

Crystal structure and Hirshfeld surface analysis of 2-amino-4-methoxy-6-methylpyrimidinium 2-hydroxybenzoate
by: Jeevaraj, Muthaiah, et al.
Published: (2017)

Crystal structure and Hirshfeld surface analysis of 2-amino-4-methoxy-6-methylpyrimidinium 2-hydroxybenzoate
by: Jeevaraj, Muthaiah, et al.
Published: (2017)

Zwitterionic 4-bromo-6-methoxy-2-{[tris(hydroxymethyl)methyl]iminiumylmethyl}phenolate: crystal structure and Hirshfeld surface analysis
by: Lee, See Mun *, et al.
Published: (2016)

Crystal structure of 2-(4-ammoniocyclohexyl)-3-(pyridin-2-yl)imidazo[1,5-a]pyridin-2-ium 2-[(2-carboxylatophenyl)disulfanyl]benzoate dihydrate, [C18H22N4][C14H8O4S2] ⋅ 2H2O
by: Tan, Sang Loon *, et al.
Published: (2019)

Systematic structural derivations of bis-hydroxyethyl thiourea – a crystallographic and computational studies
by: Tan, Sang Loon *, et al.
Published: (2019)

(E)-{[(Butylsulfanyl)methanethioyl]amino}(4-methoxybenzylidene)amine: crystal structure and Hirshfeld surface analysis
by: Aqilah F. R.,, et al.
Published: (2020)

Crystal structure of cyclohexane-1,4-diammonium 2-[(2-carboxylatophenyl)disulfanyl]benzoate — dimethylformamide — monohydrate (1/1/1), [C6H16N2][C14H8O4S2] ⋅ C3H7NO⋅H2O
by: Tan, Sang Loon *, et al.
Published: (2019)

Crystal structure of (cyclohexane-1,4-diammonium) 4-[(4-carboxylatophenyl)disulfanyl]benzoate dimethylsulphoxide hydrate (1/1/1/1), [C6H16N2]2+[C14H8O4S2]2−⋅C2H6OS⋅H2O
by: Tan, Sang Loon *, et al.
Published: (2019)

Bis[N-2-hydroxyethyl,N-methyldithiocarbamato-κ2 S,S)'-4-{[(pyridin-4-ylmethylidene)hydrazinylidene}methyl]pyridine-κN 1)zinc(II): crystal structure and Hirshfeld surface analysis
by: Broker, Grant A., et al.
Published: (2017)