The X-ray Structures of 2,4-Dibromothiazole and 2,4-diacetyl-5-bromothiazole

Kati Marianne Aitken; R Alan Aitken; Callum I. MacGregor; Mohamed D. M. Traore; Alexandra Martha Zoya Slawin

doi:10.1007/s10870-015-0615-x

The X-ray Structures of 2,4-Dibromothiazole and 2,4-diacetyl-5-bromothiazole

Kati Marianne Aitken, R Alan Aitken, Callum I. MacGregor, Mohamed D. M. Traore, Alexandra Martha Zoya Slawin

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

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Abstract

2,4-Dibromothiazole [orthorhombic, a = 6.700(10), b = 16.21(3), c = 5.516(8) Å, space group Fmm2] shows a disordered crystal structure with molecules randomly oriented with respect to the direction of the Br–C(2)–N–C(2)–Br unit and the remaining ring atoms S(3) and C(3)H showing mixed occupancy. 2,4-Diacetyl-5-bromothiazole [triclinic, a = 4.040(2), b = 8.254(5), c = 13.208(8) Å, α = 96.191(17), β = 93.865(16), γ = 94.067(11) °, space group P-1] shows a structure dominated by halogen bonding, intramolecular between 4-COMe and 5-Br and intermolecular between 2-COMe of one molecule and 5-Br of the next.

Original language	English
Pages (from-to)	461-465
Number of pages	5
Journal	Journal of Chemical Crystallography
Volume	45
Issue number	10-12
Early online date	16 Nov 2015
DOIs	https://doi.org/10.1007/s10870-015-0615-x
Publication status	Published - Dec 2015

Keywords

Thaizole
Bromothiazole
Disorder
Halogen bonding

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10.1007/s10870-015-0615-x

Aitken_2015_JCC_X-Ray_CC
© The Author(s) 2015. This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
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Structuring the Future: Structuring the Future - Underpinning world-leading science in EaStCHEM through cutting edge characterisation
Woollins, J. D. (PI), Ashbrook, S. E. (CoI), Morris, R. E. (CoI) & Slawin, A. M. Z. (CoI)
EPSRC
1/01/13 → 31/03/13
Project: Standard

The X-ray Structures of 2,4-Dibromothiazole and 2,4-diacetyl-5-bromothiazole (dataset)
Aitken, K. M. (Creator), Aitken, R. A. (Creator), MacGregor, C. I. (Creator), Traore, M. D. M. (Creator) & Slawin, A. M. Z. (Creator), Cambridge Crystallographic Data Centre, 2015
https://dx.doi.org/10.5517/cc13pg2b and one more link, https://dx.doi.org/10.5517/cc13pg3c (show fewer)
Dataset

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@article{84b4386ea781495b8351f9c504c47d51,

title = "The X-ray Structures of 2,4-Dibromothiazole and 2,4-diacetyl-5-bromothiazole",

abstract = "2,4-Dibromothiazole [orthorhombic, a = 6.700(10), b = 16.21(3), c = 5.516(8) {\AA}, space group Fmm2] shows a disordered crystal structure with molecules randomly oriented with respect to the direction of the Br–C(2)–N–C(2)–Br unit and the remaining ring atoms S(3) and C(3)H showing mixed occupancy. 2,4-Diacetyl-5-bromothiazole [triclinic, a = 4.040(2), b = 8.254(5), c = 13.208(8) {\AA}, α = 96.191(17), β = 93.865(16), γ = 94.067(11) °, space group P-1] shows a structure dominated by halogen bonding, intramolecular between 4-COMe and 5-Br and intermolecular between 2-COMe of one molecule and 5-Br of the next.",

keywords = "Thaizole, Bromothiazole, Disorder, Halogen bonding",

author = "Aitken, {Kati Marianne} and Aitken, {R Alan} and MacGregor, {Callum I.} and Traore, {Mohamed D. M.} and Slawin, {Alexandra Martha Zoya}",

year = "2015",

month = dec,

doi = "10.1007/s10870-015-0615-x",

language = "English",

volume = "45",

pages = "461--465",

journal = "Journal of Chemical Crystallography",

issn = "1074-1542",

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T1 - The X-ray Structures of 2,4-Dibromothiazole and 2,4-diacetyl-5-bromothiazole

AU - Aitken, Kati Marianne

AU - Aitken, R Alan

AU - MacGregor, Callum I.

AU - Traore, Mohamed D. M.

AU - Slawin, Alexandra Martha Zoya

PY - 2015/12

Y1 - 2015/12

N2 - 2,4-Dibromothiazole [orthorhombic, a = 6.700(10), b = 16.21(3), c = 5.516(8) Å, space group Fmm2] shows a disordered crystal structure with molecules randomly oriented with respect to the direction of the Br–C(2)–N–C(2)–Br unit and the remaining ring atoms S(3) and C(3)H showing mixed occupancy. 2,4-Diacetyl-5-bromothiazole [triclinic, a = 4.040(2), b = 8.254(5), c = 13.208(8) Å, α = 96.191(17), β = 93.865(16), γ = 94.067(11) °, space group P-1] shows a structure dominated by halogen bonding, intramolecular between 4-COMe and 5-Br and intermolecular between 2-COMe of one molecule and 5-Br of the next.

AB - 2,4-Dibromothiazole [orthorhombic, a = 6.700(10), b = 16.21(3), c = 5.516(8) Å, space group Fmm2] shows a disordered crystal structure with molecules randomly oriented with respect to the direction of the Br–C(2)–N–C(2)–Br unit and the remaining ring atoms S(3) and C(3)H showing mixed occupancy. 2,4-Diacetyl-5-bromothiazole [triclinic, a = 4.040(2), b = 8.254(5), c = 13.208(8) Å, α = 96.191(17), β = 93.865(16), γ = 94.067(11) °, space group P-1] shows a structure dominated by halogen bonding, intramolecular between 4-COMe and 5-Br and intermolecular between 2-COMe of one molecule and 5-Br of the next.

KW - Thaizole

KW - Bromothiazole

KW - Disorder

KW - Halogen bonding

U2 - 10.1007/s10870-015-0615-x

DO - 10.1007/s10870-015-0615-x

M3 - Article

SN - 1074-1542

VL - 45

SP - 461

EP - 465

JO - Journal of Chemical Crystallography

JF - Journal of Chemical Crystallography

IS - 10-12

ER -

The X-ray Structures of 2,4-Dibromothiazole and 2,4-diacetyl-5-bromothiazole

Abstract

Keywords

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Structuring the Future: Structuring the Future - Underpinning world-leading science in EaStCHEM through cutting edge characterisation

Datasets

The X-ray Structures of 2,4-Dibromothiazole and 2,4-diacetyl-5-bromothiazole (dataset)

Cite this