Structural investigations of calcium binding molecules. I. Crystal and molecular structures of ethane-1-hydroxy-1,1-diphosphonic acid monohydrate, C(CH3)(OH)(PO3H2)2.H2O

H igh-resolution solid state 1 3 C, 23Na and 31P N M R data have been obtained for the acid form and for several salts o f the phosphonic acids: eth an e-1 ,2 -diphosphonic acid, ethane-l-hydroxy-1.1-diphosphonic acid (H E D P ), and 3-am ino-l-hydroxypropan e-l,l-d ip hosp hon ic acid. The data provide evidence by which sample purity and crystallinity may be exam ined and from which the size o f the asymmetric unit may be determ ined. In the case o f the sodium salts o f ethane-1.2-diphosphonic acid, the 3IP and _3Na spectra provide evidence o f possible motion or bond fluctionality for the phosphonic acid group.

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“…This assignment is confirmed by the diffraction study of Uchtman and Gloss [4]. The 3IP spectrum of H E D P disodium salt tetrahydrate (Fig.…”

Section: Resultssupporting

confidence: 59%

Salts of Phosphonic Acid Derivatives: Illustrative Examples of Solid State NMR Spectroscopy

Harris

Merwin

Hägele

1989

Zeitschrift Für Naturforschung B

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“…In the cases of the geminal bisphosphonates 1 and 2 this nonequivalence is in accord with the non-centrosymmetric crystal structures. 15,16 Compound 2 realizes a betaine structure in the crystal lattice and such betaine structures are also to expect for aminophosphonic acid 3. The chemical structure of 4 explains the observed non-equivalence of the two phosphonyl groups in each molecule.…”

Section: Mas Nmr Investigation Of Bisphosphonatesmentioning

confidence: 74%

“…Different conformations of the phosphonate groups are probably the reason for this difference. An examination of the molecular structure 15 …”

Section: Mas Nmr Investigation Of Bisphosphonatesmentioning

confidence: 99%

Solid-state NMR of bisphosphonates adsorbed on hydroxyapatite

et al. 2000

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“…[14,16] We prepared this monomeric structure and the new polymeric calcium clodronate compounds from the disodium salt of clodronic acid (clodronate) and calcium nitrate (compounds 1, 2 and 4) or from clodronate and calcium chloride (compound 3) using a gel method. The gel-crystallisation tests revealed that concentrated solutions of the starting materials always produced calcium complex 1.…”

Section: Resultsmentioning

confidence: 99%

A Structural Study of Bisphosphonate Metal Complexes − Three New Polymeric Structures of the Calcium Complex of Clodronic Acid

et al. 2004

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Three novel calcium complexes of clodronic acid were prepared and their structures determined by single‐crystal X‐ray diffractometry. Previously, a monomeric structure, [Ca{Cl2C(PO3H)2}(H2O)5] (1), has been determined, but the new structures are polymeric: [{Ca2[Cl2C(PO3)2](H2O)6}·4.5H2O]n (2), [{Ca2Na0.5[Cl2C(PO3)2](H2O)8}Cl0.5·4H2O]n (3) and [{Ca5[Cl2C(PO3)2]2(H2O)15}(NO3)2·1.5H2O]n (4); and they provide new, important information about the binding abilities of clodronic acid. Compounds 2−4 crystallise in the triclinic crystal system, the space group being P$\bar 1$ with Z = 2. Compound 2 consists of Ca atoms and Cl2MBP ligands connected to one‐dimensional chains. The chains are held together by hydrogen bonds formed by aqua ligands and lattice water molecules. The structure of 3 consists of similar calcium clodronate chains forming two‐dimensional layers through additional, six‐coordinate Na atoms. Compound 4 consists of two‐dimensional calcium clodronate layers, the calcium atoms are connected by Cl2MBP− and aqua ligands. The nitrate groups and lattice water molecules lie between the layers and hold them together. The layered compounds 3 and 4 reveal substantial porosity. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)

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Structural investigations of calcium binding molecules. I. Crystal and molecular structures of ethane-1-hydroxy-1,1-diphosphonic acid monohydrate, C(CH3)(OH)(PO3H2)2.H2O

Cited by 63 publications

References 1 publication

Salts of Phosphonic Acid Derivatives: Illustrative Examples of Solid State NMR Spectroscopy

Salts of Phosphonic Acid Derivatives: Illustrative Examples of Solid State NMR Spectroscopy

Solid-state NMR of bisphosphonates adsorbed on hydroxyapatite

A Structural Study of Bisphosphonate Metal Complexes − Three New Polymeric Structures of the Calcium Complex of Clodronic Acid

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