Crystallography Open Database

Information card for entry 2012368

2012367 << 2012368 >> 2012369

Preview

Coordinates	2012368.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Chemical name	8,9-Dimethoxy-6,10b-dihydro-1-oxo-5H-thiazolo[2,3-a]isoquinolin-3-one
Formula	C13 H15 N O4 S
Calculated formula	C13 H15 N O4 S
SMILES	S1(CC(=O)N2CCc3cc(c(cc3C12)OC)OC)=O
Title of publication	Two dihydro-5H-thiazolinono[2,3-a]isoquinoline S-oxides
Authors of publication	Gzella, Andrzej; Rozwadowska, Maria D.; Sulima, Agnieszka
Journal of publication	Acta Crystallographica, Section C
Year of publication	2001
Journal volume	57
Journal issue	12
Pages of publication	1454 - 1456
a	19.967 ± 0.002 Å
b	7.5484 ± 0.0009 Å
c	9.1666 ± 0.0013 Å
α	90°
β	102.967 ± 0.011°
γ	90°
Cell volume	1346.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.0641
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201957 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2012368.cif
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2012368.cif
112051	2014-04-29	cif/ (saulius@koala.ibt.lt) Updating data in the 2012368 entry from the published source and marking entry 1000021 as its duplicate.	2012368.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2012368.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2012368.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.	2012368.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.	2012368.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/'	2012368.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2012368.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.	2012368.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)	2012368.cif