2-(1-Amino-4-tert-butyl­cyclo­hex­yl)acetic acid (tBu-β(3,3)-Ac(6)c) hemihydrate

The title compound, C(12)H(23)NO(2)·0.5H(2)O, crystallized with two 2-(1-amino-4-tert-butylcyclohexyl)acetic acid mol­ecules, which are present as zwitterions, and one water mol­ecule in the asymmetric unit. The mol­ecular structure of each zwitterion is stabilized by an intra­molecular six-membered...

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Autores principales: Ahmad Wani, Naiem, Gupta, Vivek K., Kant, Rajni, Aravinda, Subrayashastry, Rai, Rajkishor
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2013
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3685045/
https://www.ncbi.nlm.nih.gov/pubmed/23795064
http://dx.doi.org/10.1107/S1600536813012725
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author Ahmad Wani, Naiem
Gupta, Vivek K.
Kant, Rajni
Aravinda, Subrayashastry
Rai, Rajkishor
author_facet Ahmad Wani, Naiem
Gupta, Vivek K.
Kant, Rajni
Aravinda, Subrayashastry
Rai, Rajkishor
author_sort Ahmad Wani, Naiem
collection PubMed
description The title compound, C(12)H(23)NO(2)·0.5H(2)O, crystallized with two 2-(1-amino-4-tert-butylcyclohexyl)acetic acid mol­ecules, which are present as zwitterions, and one water mol­ecule in the asymmetric unit. The mol­ecular structure of each zwitterion is stabilized by an intra­molecular six-membered (C (6) ) N—H⋯O hydrogen bond. In the crystal, the two independent zwitterions are linked head-to-head by N—H⋯O hydrogen bonds. Further O—H⋯O and N—H⋯O hydrogen bonds link the zwitterions and the water molecules, forming sandwich-like layers, with a hydrophilic filling and a hydrophobic exterior, lying parallel to the ab plane.
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spelling pubmed-36850452013-06-21 2-(1-Amino-4-tert-butyl­cyclo­hex­yl)acetic acid (tBu-β(3,3)-Ac(6)c) hemihydrate Ahmad Wani, Naiem Gupta, Vivek K. Kant, Rajni Aravinda, Subrayashastry Rai, Rajkishor Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(12)H(23)NO(2)·0.5H(2)O, crystallized with two 2-(1-amino-4-tert-butylcyclohexyl)acetic acid mol­ecules, which are present as zwitterions, and one water mol­ecule in the asymmetric unit. The mol­ecular structure of each zwitterion is stabilized by an intra­molecular six-membered (C (6) ) N—H⋯O hydrogen bond. In the crystal, the two independent zwitterions are linked head-to-head by N—H⋯O hydrogen bonds. Further O—H⋯O and N—H⋯O hydrogen bonds link the zwitterions and the water molecules, forming sandwich-like layers, with a hydrophilic filling and a hydrophobic exterior, lying parallel to the ab plane. International Union of Crystallography 2013-05-15 /pmc/articles/PMC3685045/ /pubmed/23795064 http://dx.doi.org/10.1107/S1600536813012725 Text en © Ahmad Wani et al. 2013 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 Organic Papers
Ahmad Wani, Naiem
Gupta, Vivek K.
Kant, Rajni
Aravinda, Subrayashastry
Rai, Rajkishor
2-(1-Amino-4-tert-butyl­cyclo­hex­yl)acetic acid (tBu-β(3,3)-Ac(6)c) hemihydrate
title 2-(1-Amino-4-tert-butyl­cyclo­hex­yl)acetic acid (tBu-β(3,3)-Ac(6)c) hemihydrate
title_full 2-(1-Amino-4-tert-butyl­cyclo­hex­yl)acetic acid (tBu-β(3,3)-Ac(6)c) hemihydrate
title_fullStr 2-(1-Amino-4-tert-butyl­cyclo­hex­yl)acetic acid (tBu-β(3,3)-Ac(6)c) hemihydrate
title_full_unstemmed 2-(1-Amino-4-tert-butyl­cyclo­hex­yl)acetic acid (tBu-β(3,3)-Ac(6)c) hemihydrate
title_short 2-(1-Amino-4-tert-butyl­cyclo­hex­yl)acetic acid (tBu-β(3,3)-Ac(6)c) hemihydrate
title_sort 2-(1-amino-4-tert-butyl­cyclo­hex­yl)acetic acid (tbu-β(3,3)-ac(6)c) hemihydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3685045/
https://www.ncbi.nlm.nih.gov/pubmed/23795064
http://dx.doi.org/10.1107/S1600536813012725
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