Structure of calcium acetate monohydrate, Ca(C2H3O2)2.H2O

Klop, Enno A.; Schouten, A.; Sluis, P. van der; Spek, A.L.

doi:10.1107/s0108270184002985

Cited by 37 publications

(29 citation statements)

References 3 publications

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“…The NMR spectrum shows four carbon signals of nearly equal intensity in the carbonyl carbon chemical shift range, indicating the presence of two molecules per asymmetric unit. When the crystal structure was finally solved, this prediction was confirmed (Klop, Schouten, Sluis and Spek, 1984). There are four molecules per unit cell in space group P i for the structure of calcium acetate.…”

Section: Solid-state Structurementioning

confidence: 54%

Solid-State NMR and X-Ray Crystallography: Complementary Tools for Structure Determination

Etter¹,

Hoye²,

Vojta³

1988

Crystallography Reviews

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Section: Solid-state Structurementioning

confidence: 54%

Solid-State NMR and X-Ray Crystallography: Complementary Tools for Structure Determination

Etter¹,

Hoye²,

Vojta³

1988

Crystallography Reviews

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“…A comparison of the NMR samples examined here to these forms was made by growing crystals by slow evaporation from water. Small needle-shaped crystals were obtained and removed from the solution while water was still present to ensure a match to conditions reported in the X-ray diffraction analysis [36]. This form is expected to correspond to Ca(OAc) 2 AEH 2 O, but analysis by 1D 13 C NMR revealed two forms present, each with Z 0 = 2 (Fig.…”

Section: Assigning Shifts To the Asymmetric Unit With 1 H-13 C Correlmentioning

confidence: 96%

“…Presently, two polymorphs of calcium acetate are known and each has the composition Ca(OAc) 2 AEH 2 O [36,37]. A comparison of the NMR samples examined here to these forms was made by growing crystals by slow evaporation from water.…”

Section: Assigning Shifts To the Asymmetric Unit With 1 H-13 C Correlmentioning

confidence: 99%

Pursuing structure in microcrystalline solids with independent molecules in the unit cell using 1H–13C correlation data

Harper

Strohmeier

Grant

2007

Journal of Magnetic Resonance

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The (1)H-(13)C solid-state NMR heteronuclear correlation (HETCOR) experiment is demonstrated to provide shift assignments in certain powders that have two or more structurally independent molecules in the unit cell (i.e. multiple molecules per asymmetric unit). Although this class of solids is often difficult to characterize using other methods, HETCOR provides both the conventional assignment of shifts to molecular positions and associates many resonances with specific molecules in the asymmetric unit. Such assignments facilitate conformational characterization of the individual molecules of the asymmetric unit and the first such characterization solely from solid-state NMR data is described. HETCOR offers advantages in sensitivity over prior methods that assign resonances in the asymmetric unit by (13)C-(13)C correlations and therefore allows shorter average analysis times in natural abundance materials. The (1)H-(13)C analysis is demonstrated first on materials with known shift assignments from INADEQUATE data (santonin and Ca(OAc)(2) phase I) to verify the technique and subsequently is extended to a pair of unknown solids: (+)-catechin and Ca(OAc)(2) phase II. Sufficient sensitivity and resolution is achieved in the spectra to provide assignments to one of the specific molecules of the asymmetric unit at over 54% of the sites.

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“…This procedure involves estimating the relative proportions of graphic data are available for such a complex or for a calcium serine phosphate. X-ray data are, however, available for crystalline serine phosphate [17], calcium acetate [18], calcium EDTA and calcium NTA complexes [19], and these data were therefore used to construct a model of this component. On this basis the calcium appears to be bound to both the carboxylate and the phosphate ester groups.…”

Section: Research Articlesmentioning

confidence: 99%

Structural studies of a phosphatidyl serine-amorphous calcium phosphate complex

Taylor

Simkiss

Simmons

et al. 1998

CMLS, Cell. Mol. Life Sci.

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A phosphatidyl serine-amorphous calcium phosphate complex has been synthesized as a model of the matrix vesicle system that is associated with the induction of mineral deposition in bone, cartilage and dentine. The complex has been studied using a novel technique of subtractive extended X-ray absorption fine structure (EXAFS). This enables spectra of the components of the molecules to be subtracted from the complex so as to identify the sites of interaction. The results suggest there is a movement in the nitrogen atom of the phosphatidyl serine which approaches the calcium atom in the mineral phase. This interpretation would link the membrane structure of the vesicle to the structure of the mineral in a way that could explain some of its roles in biomineralization.

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Structure of calcium acetate monohydrate, Ca(C2H3O2)2.H2O

Cited by 37 publications

References 3 publications

Solid-State NMR and X-Ray Crystallography: Complementary Tools for Structure Determination

Solid-State NMR and X-Ray Crystallography: Complementary Tools for Structure Determination

Pursuing structure in microcrystalline solids with independent molecules in the unit cell using 1H–13C correlation data

Structural studies of a phosphatidyl serine-amorphous calcium phosphate complex

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