Crystallography Open Database

Information card for entry 8101796

Preview

Coordinates	8101796.cif

Structure parameters

Chemical name	ethyl[6-(2-fluorobenzoyl)-2-oxobenzothiazolin-3-yl]butanoate
Formula	C20 H18 F N O4 S
Calculated formula	C20 H18 F N O4 S
Title of publication	Crystal structure of ethyl [6-(2-fluorobenzoyl)-2-oxo-benzothiazolin- 3-yl]-butanoate, C~20~H~18~FNO~4~S
Authors of publication	A. Aydin; Y. Dündar; C. Arici
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2005
Journal volume	220
Journal issue	3
Pages of publication	379 - 380
a	12.5366 ± 0.0012 Å
b	11.9016 ± 0.0013 Å
c	12.573 ± 0.0014 Å
α	90°
β	93.229 ± 0.004°
γ	90°
Cell volume	1873 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8101796.cif
107931	2014-03-24	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101796.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101796.cif
12535	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 8101796 via cif-deposit CGI script.	8101796.cif