Crystallography Open Database

Information card for entry 1200001

1200000 << 1200001 >> 1200002

Preview

Coordinates	1200001.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	8,9-Dimethoxy-10b-methyl-1-oxo-6,10b-dihydro-5H- thiazolo[2,3-a]isoquinolin-3-one
Formula	C14 H17 N O4 S
Calculated formula	C14 H17 N O4 S
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	15.9407 ± 0.0015 Å
b	9.1737 ± 0.001 Å
c	19.015 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2780.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
130149 (current)	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	1200001.cif
125874	2014-10-25	cod/ (saulius@kolibris) Adding DOIs to 358 Acta Cryst. C CIFs, found using ISSN, volume and first page.	1200001.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1200001.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	1200001.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.	1200001.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	1200001.cif
30	2008-01-27	Adding the reprocessed files from my first COD deposition. Reprocessing with the new cif-tools scripts removed missing tags and added Acta Cryst. Coeditor codes into those files where the corresponding CIF tag was present. Not all reprocessed files were changed. Alsin two entries, cif/8/8000061.cif and cif/8/8000065.cif, were removed manually, both from the CIF file directory and from the cif2cod.txt file, since these two files were detected to be duplicates.	1200001.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1200001.cif
11	2008-01-11	Adding splitted COD CIFs that contained mupltiple structures and mupltiple entries in the COD database. Now each file contains exactely one structure; new files were created and assigned COD numbers as necessary. There still may be more CIF files that contain mupltiple structures but which were not reflected in the COD MySQL table 'data';	1200001.cif