Výsledky vyhledávání - "Charlotte K. Leech"

Engineering short, strong hydrogen bonds in urea di-carboxylic acid complexes

Autor: Garry J. McIntyre, Lynne H. Thomas, Andrew O. F. Jones, Chick C. Wilson, Charlotte K. Leech

Publikováno v: Jones, A O F, Leech, C K, Mcintyre, G J, Wilson, C C & Thomas, L H 2014, ' Engineering short, strong hydrogen bonds in urea di-carboxylic acid complexes ', CrystEngComm, vol. 16, no. 35, pp. 8177 . https://doi.org/10.1039/C4CE00587B

A series of seven 2 : 1 molecular complexes of urea (U) and methyl ureas with di-carboxylic acids (A) are reported, along with the results of their study by variable temperature diffraction. These all contain short, strong O–H⋯O hydrogen bonds an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::571eed8cfbd38bbf4b1af810a0210e9f
https://doi.org/10.1039/c4ce00587b

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Stability and cooperativity of hydrogen bonds in dihydroxybenzoic acids

Autor: Andrew Parkin, Martin Adam, Lynne H. Thomas, Derek S. Middlemiss, Charlotte K. Leech, Chick C. Wilson, Matthias J. Gutmann

Publikováno v: New J. Chem.. 34:85-91

Multiple temperature single crystal neutron diffraction studies of a new polymorphic form of 2,4-dihydroxybenzoic acid, and of the isomer 2,5-dihydroxybenzoic acid, are presented, together with static and dynamic solid-state density functional theory

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::7275ed4e62ebb088bcbaa510d5701417
https://doi.org/10.1039/b9nj00353c

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Vibrational spectroscopy of a compound with a CS7ring

Autor: Kenneth Shankland, Susan M. Tavender, Arndt Müller, Bernd Hannebauer, Martin Watzke, Keith Refson, Stewart F. Parker, Charlotte K. Leech, Jürgen Martens, Heribert Offermanns, Matthias Janik, Peter Albers

Publikováno v: Journal of Raman Spectroscopy. 40:703-708

The product of the Asinger reaction between elemental sulfur, n-butylamine and acetophenone is 8-(n-butylaminophenylmethyliden)-1,2,3,4,5,6,7-heptathiocane which contains a CS7 ring. A combination of infrared, Raman and inelastic neutron scattering s

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::301996a776cc61868fa505e9387c869c
https://doi.org/10.1002/jrs.2270

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A differential thermal expansion approach to crystal structure determination from powder diffraction data

Autor: Charlotte K. Leech, Alastair J. Florence, Anders J. Markvardsen, Norman Shankland, Philippe Fernandes, Kenneth Shankland, William I. F. David

Publikováno v: Journal of Applied Crystallography. 41:1089-1094

Differential thermal expansion over the range 90–210 K has been applied successfully to determine the crystal structure of chlorothiazide from synchrotron powder diffraction data using direct methods. Key to the success of the approach is the use o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a8aa2d8bd3b46c1dbb22f81f3f30075d
https://doi.org/10.1107/s0021889808030872

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Solid Phases of Cyclopentane: Combined Experimental and Simulation Study

Autor: Sarah L. Price, Kenneth Shankland, Richard M. Ibberson, William I. F. David, Roland Boese, and C. Richard A. Catlow, Maurice Leslie, Charlotte K. Leech, Antonio Torrisi, Jordi Benet-Buchholz

Publikováno v: The Journal of Physical Chemistry B. 112:3746-3758

The phase diagram of cyclopentane has been studied by powder neutron diffraction, providing diffraction patterns for phases I, II, and III, over a range of temperatures and pressures. The putative phase IV was not observed. The structure of the order

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::206247dc5648d0d003d4dbe7f796ba0c
https://doi.org/10.1021/jp710017y

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Solid State and Solution Structure of an Unusual Compound Containing a CS7 Ring

Autor: Bernd Hannebauer, Charlotte K. Leech, Arndt Müller, Martin Watzke, Kenneth Shankland, Stewart F. Parker, Matthias Janik, Heribert Offermanns, Jürgen Martens, Peter Albers

Publikováno v: The Open Organic Chemistry Journal. 2:110-113

The structure of the product of the Asinger reaction of acetophenone with n-butylamine and elemental sulfur is still under debate. Two products have been proposed: a hexathiocanthione containing a C2S6 ring with an exocyclic thione and a heptathiocan

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d99b1c1a6f87ca631d734d56f07b7504
https://doi.org/10.2174/1874095200801020110

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A catemer-to-dimer structural transformation in cyheptamide

Autor: Kenneth Shankland, Philippe Fernandes, Norman Shankland, Alastair J. Florence, Andrea Johnston, Charlotte K. Leech, Thomas Gelbrich, Michael B. Hursthouse

Publikováno v: CrystEngComm. 10:26-28

A catemeric crystal structure of cyheptamide undergoes a transformation in the solid-state upon heating to produce a dimer-based form whose structure has been determined from laboratory X-ray powder diffraction (XRPD) data, thereby providing the firs

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5b82b164312f4336998e7783546ff7a6
https://doi.org/10.1039/b712547j

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Discovery of three polymorphs of 7-fluoroisatin reveals challenges in using computational crystal structure prediction as a complement to experimental screening

Autor: Charlotte K. Leech, Sarah L. Price, Kenneth Shankland, Derek A. Tocher, Sharmarke Mohamed, Sarah A. Barnett

Publikováno v: CrystEngComm.

A combined computational and experimental polymorph search was undertaken to establish the crystal forms of 7-fluoroisatin, a simple molecule with no reported crystal structures, to evaluate the value of crystal structure prediction studies as an aid

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ac247e453a032714b7bce763294033a8
https://doi.org/10.1039/b714566g

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Accurate molecular structures of chlorothiazide and hydrochlorothiazide by joint refinement against powder neutron and X-ray diffraction data

Autor: Kenneth Shankland, Francesca P. A. Fabbiani, Richard M. Ibberson, William I. F. David, Charlotte K. Leech

Publikováno v: Acta crystallographica. Section B, Structural science. 64(Pt 1)

The compounds chlorothiazide and hydrochlorothiazide (crystalline form II) have been studied in their fully hydrogenous forms by powder neutron diffraction on the GEM diffractometer. The results of joint Rietveld refinement of the structures against

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::491cc29762f4b57071d5d1755d188213
https://pubmed.ncbi.nlm.nih.gov/18204216

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Hirshfeld surface analysis of two bendroflumethiazide solvates

Autor: Charlotte K. Leech, Norman Shankland, Andrea Johnston, Alastair J. Florence, Philippe Fernandes, Kenneth Shankland, Francesca P. A. Fabbiani

Publikováno v: Acta crystallographica. Section C, Crystal structure communications. 63(Pt 11)

Bendroflumethiazide, or 3-benzyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide, is reported to crystallize as 1:1 solvates with acetone, C(15)H(14)F(3)N(3)O(4)S(2).C(3)H(6)O, and N,N-dimethylformamide, C(15)H(14)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09c940b1bf0ac64b78e0b83ac1dd95f5
https://pubmed.ncbi.nlm.nih.gov/17989490

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