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Information card for entry 8100315
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Coordinates | 8100315.cif |
---|---|
External links | ChemSpider |
Formula | C22 H32 Cl2 N4 O4 |
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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 Fobs | No |
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 |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.