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Calcium acamprosate: a triclinic polymorph

The title compound, poly[bis­(μ(3)-4-acetamido­propane­sulfon­ato)­calcium], [Ca(C(5)H(10)NO(4)S)(2)](n), is a triclinic polymorph of the previously reported monoclinic structure [Toffoli et al. (1988 ▶). Acta Cryst. C44, 1493–1494]. The triclinic modification was found to have an all-trans configur...

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Autores principales: Maccaroni, Elisabetta, Panzeri, Walter, Malpezzi, Luciana
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3238647/
https://www.ncbi.nlm.nih.gov/pubmed/22199538
http://dx.doi.org/10.1107/S1600536811046940
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author Maccaroni, Elisabetta
Panzeri, Walter
Malpezzi, Luciana
author_facet Maccaroni, Elisabetta
Panzeri, Walter
Malpezzi, Luciana
author_sort Maccaroni, Elisabetta
collection PubMed
description The title compound, poly[bis­(μ(3)-4-acetamido­propane­sulfon­ato)­calcium], [Ca(C(5)H(10)NO(4)S)(2)](n), is a triclinic polymorph of the previously reported monoclinic structure [Toffoli et al. (1988 ▶). Acta Cryst. C44, 1493–1494]. The triclinic modification was found to have an all-trans configuration of the acetamido­propane chain, in contrast with the monoclinic polymorph which shows an angle of 74.66 (8)° between the S—C—C—C chain plane and that of the amide group. The Ca(2+) cation is situated on an inversion centre and is hexa­coordinated by six O atoms belonging to different anions in a distorted octa­hedral geometry. This arrangement leads to a layered structure parallel to (011). The layers are held together by N—H⋯O hydrogen bonds and by short C—H⋯O inter­actions, both involving the sulfonate O atoms not coordinated to the Ca(2+) cations. The structure was determined from a crystal twinned by non-merohedry [twin law ([Image: see text]00, 0[Image: see text]0, −0.335 −0.85 1), with a fractional contribution of the minor twin domain of 46.7 (1)%].
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spelling pubmed-32386472011-12-23 Calcium acamprosate: a triclinic polymorph Maccaroni, Elisabetta Panzeri, Walter Malpezzi, Luciana Acta Crystallogr Sect E Struct Rep Online Metal-Organic Papers The title compound, poly[bis­(μ(3)-4-acetamido­propane­sulfon­ato)­calcium], [Ca(C(5)H(10)NO(4)S)(2)](n), is a triclinic polymorph of the previously reported monoclinic structure [Toffoli et al. (1988 ▶). Acta Cryst. C44, 1493–1494]. The triclinic modification was found to have an all-trans configuration of the acetamido­propane chain, in contrast with the monoclinic polymorph which shows an angle of 74.66 (8)° between the S—C—C—C chain plane and that of the amide group. The Ca(2+) cation is situated on an inversion centre and is hexa­coordinated by six O atoms belonging to different anions in a distorted octa­hedral geometry. This arrangement leads to a layered structure parallel to (011). The layers are held together by N—H⋯O hydrogen bonds and by short C—H⋯O inter­actions, both involving the sulfonate O atoms not coordinated to the Ca(2+) cations. The structure was determined from a crystal twinned by non-merohedry [twin law ([Image: see text]00, 0[Image: see text]0, −0.335 −0.85 1), with a fractional contribution of the minor twin domain of 46.7 (1)%]. International Union of Crystallography 2011-11-09 /pmc/articles/PMC3238647/ /pubmed/22199538 http://dx.doi.org/10.1107/S1600536811046940 Text en © Maccaroni et al. 2011 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Metal-Organic Papers
Maccaroni, Elisabetta
Panzeri, Walter
Malpezzi, Luciana
Calcium acamprosate: a triclinic polymorph
title Calcium acamprosate: a triclinic polymorph
title_full Calcium acamprosate: a triclinic polymorph
title_fullStr Calcium acamprosate: a triclinic polymorph
title_full_unstemmed Calcium acamprosate: a triclinic polymorph
title_short Calcium acamprosate: a triclinic polymorph
title_sort calcium acamprosate: a triclinic polymorph
topic Metal-Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3238647/
https://www.ncbi.nlm.nih.gov/pubmed/22199538
http://dx.doi.org/10.1107/S1600536811046940
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AT malpezziluciana calciumacamprosateatriclinicpolymorph