Crystallography Open Database

Information card for entry 8101577

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Coordinates	8101577.cif
External links	ChemSpider

Structure parameters

Formula	C13 H9 N O S
Calculated formula	C13 H9 N O S
SMILES	s1c2ccccc2nc1c1ccccc1O
Title of publication	Redetermination of the crystal structure of 2-(o-hydroxyphenyl)-Δ ^2^-1,3-benzo[4,5]thiazoline, C~13~H~9~NOS
Authors of publication	Aydın, Abdullah; Soylu, Hüseyin; Akkurt, Mehmet; Arıcı, Cengiz; Erdemir, Mustafa
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	1999
Journal volume	214
Journal issue	4
Pages of publication	529 - 530
a	12.3942 ± 0.0011 Å
b	5.8532 ± 0.0012 Å
c	15.6315 ± 0.0011 Å
α	90°
β	111.62 ± 0.002°
γ	90°
Cell volume	1054.2 ± 0.2 Å³
Cell temperature	295 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.121
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.	8101577.cif
193981	2017-03-05	cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items.	8101577.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8101577.cif
102695	2014-02-22	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101577.cif
100412	2014-02-06	cif/8/10/ (antanas@lokys.ibt.lt) Adding volume number.	8101577.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101577.cif
1098	2010-04-15	Fixed tag '_geom_contact_atom_site_label_A' to '_geom_bond_atom_site_label_A'	8101577.cif
1019	2010-03-04	cif/ Fixed some tags from cif/checks/unrecognised-tags.lst	8101577.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.	8101577.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.	8101577.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/'	8101577.cif
18	2008-01-26	Removing the incorrect tag-like '_eof' mark from the ends of some COD CIF files.	8101577.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101577.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.	8101577.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)	8101577.cif