Crystallography Open Database

Information card for entry 8100315

Preview

Coordinates	8100315.cif
External links	ChemSpider

Structure parameters

Formula	C22 H32 Cl2 N4 O4
Calculated formula	C22 H32 Cl2 N4 O4
SMILES	Clc1cc(N2CC[NH+](CC2)CCCCn2c(=O)c3ccccc3nc2)ccc1.[Cl-].O.O.O
Title of publication	Crystal structure of 4-(3-chlorophenyl)-1-[4-(4-oxoquinazolin-3(4H)- yl)-butyl]piperazin-1-ium chloride trihydrate, (C22H~26~ClN~4~O)Cl · 3H~2~O
Authors of publication	Karolak-Wojciechowska, Janina; Fruziński, Andrzej; Kowalska, Teresa; Kowalski, Piotr
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2003
Journal volume	218
Journal issue	2
Pages of publication	191 - 193
a	7.081 ± 0.001 Å
b	13.247 ± 0.003 Å
c	13.923 ± 0.003 Å
α	102.9 ± 0.03°
β	96.9 ± 0.03°
γ	98.36 ± 0.03°
Cell volume	1243.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8100315.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8100315.cif
105732	2014-03-12	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100315.cif
100883	2014-02-08	cif/8/10/ (antanas@lokys.ibt.lt) Adding volume numbers, changing journal name to a more informative one.	8100315.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100315.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	8100315.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	8100315.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100315.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	8100315.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	8100315.cif