Crystallography Open Database

Information card for entry 7051191

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Coordinates	7051191.cif
External links	ChemSpider

Structure parameters

Formula	C18 H16 N2 O
Calculated formula	C18 H16 N2 O
SMILES	O=c1n(c(cc(n1)C)C)c1ccc(cc1)c1ccccc1
Title of publication	Crystal Engineering of Neutral N-Aryl Pyrimidinones and their HCl, HNO3 Adducts With C-H...O Supramolecular Synthon. Implications Towards Non-Linear Optics
Authors of publication	Bagieu Beucher, M.; George, S.; Masse, R.; Muthuraman, M.; Nangia, A.; Nicoud, Jean-Francois
Journal of publication	New Journal of Chemistry
Year of publication	2001
a	12.602 ± 0.002 Å
b	10.201 ± 0.003 Å
c	23.118 ± 0.006 Å
α	90°
β	94.37 ± 0.02°
γ	90°
Cell volume	2963.3 ± 1.1 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7051191.cif
180065	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/11.	7051191.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051191.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.	7051191.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7051191.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/'	7051191.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051191.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.	7051191.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)	7051191.cif