Crystallography Open Database

Information card for entry 4029619

Preview

Coordinates	4029619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H10 F3 N O5 S2
Calculated formula	C9 H10 F3 N O5 S2
SMILES	S(C)C(=O)Oc1c([NH3+])cccc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Versatile synthesis and mechanism of activation of S-benzoxazolyl glycosides.
Authors of publication	Kamat, Medha N.; Rath, Nigam P.; Demchenko, Alexei V.
Journal of publication	The Journal of organic chemistry
Year of publication	2007
Journal volume	72
Journal issue	18
Pages of publication	6938 - 6946
a	25.5198 ± 0.0008 Å
b	5.0809 ± 0.0002 Å
c	20.1359 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2610.89 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4024151
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	4029619.cif
178475	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/96.	4029619.cif
153466	2015-08-16	cif/4 Fixing some Z values and formulae	4029619.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4029619.cif
117677	2014-06-15	cif/ Adding structures of 4029619 via cif-deposit CGI script.	4029619.cif