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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2011
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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)%]. |
format | Online Article Text |
id | pubmed-3238647 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2011 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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