Crystallography Open Database

Information card for entry 8100527

Preview

Coordinates	8100527.cif
External links	ChemSpider

Structure parameters

Common name	finrozole
Formula	C18 H17 F N4 O
Calculated formula	C18 H17 F N4 O
SMILES	[C@@H]([C@H](O)Cc1ccc(F)cc1)(c1ccc(C#N)cc1)n1ncnc1.[C@H]([C@@H](O)Cc1ccc(F)cc1)(c1ccc(C#N)cc1)n1ncnc1
Title of publication	Crystal structure of 4-[3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol- 1-yl)-propyl]benzonitrile, C~18~H~17~FN~4~O
Authors of publication	Södervall, Marja; Mutikainen, Ilpo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2002
Journal volume	217
Journal issue	1
Pages of publication	38 - 40
a	15.613 ± 0.003 Å
b	5.872 ± 0.0012 Å
c	34.35 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3149.2 ± 1.1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
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.	8100527.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8100527.cif
103365	2014-03-03	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100527.cif
100680	2014-02-06	cif/8/10/ (antanas@lokys.ibt.lt) Added paper volumes.	8100527.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100527.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.	8100527.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/'	8100527.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100527.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.	8100527.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)	8100527.cif