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Title: The Structure of Glycine Dihydrate: Implications for the Crystallization of Glycine from Solution and Its Structure in Outer Space

Abstract

Glycine, the simplest amino acid, is also the most polymorphous. Herein, we report the structure determination of an unknown phase of glycine which was firstly reported by Pyne and Suryanarayanan in 2001. To date, the new phase has only been prepared at 208 K as nanocrystals within ice. Through computational crystal structure prediction and powder X-ray diffraction methods, we identified this elusive phase as glycine dihydrate (GDH), representing a first report on a hydrated glycine structure. The structure of GDH has important implications for the state of glycine in aqueous solution, and the mechanisms of glycine crystallization. GDH may also be the form of glycine that comes to Earth from extraterrestrial sources.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]
  1. X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Argonne IL 60439 USA
  2. Department of Physics and Astronomy, High Pressure Science and Engineering Center, University of Nevada Las Vegas, Las Vegas NV 89154 USA; Department of Geosciences, Stony Brook University, Stony Brook NY 11794 USA
  3. Department of Chemistry, New York University, 100 Washington Square East New York NY 10003 USA
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Science - Office of Basic Energy Sciences - Scientific User Facilities Division
OSTI Identifier:
1394828
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Angewandte Chemie (International Edition)
Additional Journal Information:
Journal Volume: 56; Journal Issue: 8; Journal ID: ISSN 1433-7851
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
X-ray diffraction; amino acid; crystal structure prediction; glycine; phase transition

Citation Formats

Xu, Wenqian, Zhu, Qiang, and Hu, Chunhua Tony. The Structure of Glycine Dihydrate: Implications for the Crystallization of Glycine from Solution and Its Structure in Outer Space. United States: N. p., 2017. Web. doi:10.1002/anie.201610977.
Xu, Wenqian, Zhu, Qiang, & Hu, Chunhua Tony. The Structure of Glycine Dihydrate: Implications for the Crystallization of Glycine from Solution and Its Structure in Outer Space. United States. doi:10.1002/anie.201610977.
Xu, Wenqian, Zhu, Qiang, and Hu, Chunhua Tony. Wed . "The Structure of Glycine Dihydrate: Implications for the Crystallization of Glycine from Solution and Its Structure in Outer Space". United States. doi:10.1002/anie.201610977.
@article{osti_1394828,
title = {The Structure of Glycine Dihydrate: Implications for the Crystallization of Glycine from Solution and Its Structure in Outer Space},
author = {Xu, Wenqian and Zhu, Qiang and Hu, Chunhua Tony},
abstractNote = {Glycine, the simplest amino acid, is also the most polymorphous. Herein, we report the structure determination of an unknown phase of glycine which was firstly reported by Pyne and Suryanarayanan in 2001. To date, the new phase has only been prepared at 208 K as nanocrystals within ice. Through computational crystal structure prediction and powder X-ray diffraction methods, we identified this elusive phase as glycine dihydrate (GDH), representing a first report on a hydrated glycine structure. The structure of GDH has important implications for the state of glycine in aqueous solution, and the mechanisms of glycine crystallization. GDH may also be the form of glycine that comes to Earth from extraterrestrial sources.},
doi = {10.1002/anie.201610977},
journal = {Angewandte Chemie (International Edition)},
issn = {1433-7851},
number = 8,
volume = 56,
place = {United States},
year = {2017},
month = {1}
}

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