Crystal structure of 9,20-dimethyl-1,8,12,19-tetraazatetracyclo[17.3.1.02,7.013,18]tricosane dihydrate from synchrotron X-ray data

Crystal structure of 9,20-dimethyl-1,8,12,19-tetraazatetracyclo[17.3.1.02,7.013,18]tricosane dihydrate from synchrotron X-ray data

The structure of the title compound, C21H40N4·2H2O, has been determined from synchrotron X-ray radiation data. The asymmetric unit comprises one 12-membered macropolycycle and two lattice water molecules. The macropolycycle contains two cyclohexane rings and one 1,3-diazacyclohexane ring, all in cha...

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Main Authors: Dohyun Moon, Jong-Ha Choi
Format: Article
Language:English
Published: International Union of Crystallography 2017-03-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
macropolycycle
1,3-diazacyclohexane ring
hydrogen bonds
synchrotron radiation
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989017002444
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spelling doaj-447cccaca2a54412aee2056327b54ff32020-11-24T20:49:23ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902017-03-0173338738910.1107/S2056989017002444wm5364Crystal structure of 9,20-dimethyl-1,8,12,19-tetraazatetracyclo[17.3.1.02,7.013,18]tricosane dihydrate from synchrotron X-ray dataDohyun Moon0Jong-Ha Choi1Pohang Accelerator Laboratory, POSTECH, Pohang 37673, Republic of KoreaDepartment of Chemistry, Andong National University, Andong 36729, Republic of KoreaThe structure of the title compound, C21H40N4·2H2O, has been determined from synchrotron X-ray radiation data. The asymmetric unit comprises one 12-membered macropolycycle and two lattice water molecules. The macropolycycle contains two cyclohexane rings and one 1,3-diazacyclohexane ring, all in chair conformations. The C—N and C—C bond lengths are in the ranges 1.4526 (16)–1.4786 (17) and 1.517 (2)–1.5414 (17) Å, respectively. One intramolecular N—H...N hydrogen bond helps to stabilize the molecular conformation while medium-strength intermolecular N—H...O, O—H...N and O—H...O hydrogen bonds involving the lattice water molecules connect the components into a three-dimensional network.http://scripts.iucr.org/cgi-bin/paper?S2056989017002444crystal structuremacropolycycle1,3-diazacyclohexane ringhydrogen bondssynchrotron radiation
collection DOAJ
language English
format Article
sources DOAJ
author Dohyun Moon
Jong-Ha Choi
spellingShingle Dohyun Moon
Jong-Ha Choi
Crystal structure of 9,20-dimethyl-1,8,12,19-tetraazatetracyclo[17.3.1.02,7.013,18]tricosane dihydrate from synchrotron X-ray data
Acta Crystallographica Section E: Crystallographic Communications
crystal structure
macropolycycle
1,3-diazacyclohexane ring
hydrogen bonds
synchrotron radiation
author_facet Dohyun Moon
Jong-Ha Choi
author_sort Dohyun Moon
title Crystal structure of 9,20-dimethyl-1,8,12,19-tetraazatetracyclo[17.3.1.02,7.013,18]tricosane dihydrate from synchrotron X-ray data
title_short Crystal structure of 9,20-dimethyl-1,8,12,19-tetraazatetracyclo[17.3.1.02,7.013,18]tricosane dihydrate from synchrotron X-ray data
title_full Crystal structure of 9,20-dimethyl-1,8,12,19-tetraazatetracyclo[17.3.1.02,7.013,18]tricosane dihydrate from synchrotron X-ray data
title_fullStr Crystal structure of 9,20-dimethyl-1,8,12,19-tetraazatetracyclo[17.3.1.02,7.013,18]tricosane dihydrate from synchrotron X-ray data
title_full_unstemmed Crystal structure of 9,20-dimethyl-1,8,12,19-tetraazatetracyclo[17.3.1.02,7.013,18]tricosane dihydrate from synchrotron X-ray data
title_sort crystal structure of 9,20-dimethyl-1,8,12,19-tetraazatetracyclo[17.3.1.02,7.013,18]tricosane dihydrate from synchrotron x-ray data
publisher International Union of Crystallography
series Acta Crystallographica Section E: Crystallographic Communications
issn 2056-9890
publishDate 2017-03-01
description The structure of the title compound, C21H40N4·2H2O, has been determined from synchrotron X-ray radiation data. The asymmetric unit comprises one 12-membered macropolycycle and two lattice water molecules. The macropolycycle contains two cyclohexane rings and one 1,3-diazacyclohexane ring, all in chair conformations. The C—N and C—C bond lengths are in the ranges 1.4526 (16)–1.4786 (17) and 1.517 (2)–1.5414 (17) Å, respectively. One intramolecular N—H...N hydrogen bond helps to stabilize the molecular conformation while medium-strength intermolecular N—H...O, O—H...N and O—H...O hydrogen bonds involving the lattice water molecules connect the components into a three-dimensional network.
topic crystal structure
macropolycycle
1,3-diazacyclohexane ring
hydrogen bonds
synchrotron radiation
url http://scripts.iucr.org/cgi-bin/paper?S2056989017002444
work_keys_str_mv AT dohyunmoon crystalstructureof920dimethyl181219tetraazatetracyclo173102701318tricosanedihydratefromsynchrotronxraydata
AT jonghachoi crystalstructureof920dimethyl181219tetraazatetracyclo173102701318tricosanedihydratefromsynchrotronxraydata
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