Crystallography Open Database

Information card for entry 4030322

Preview

Coordinates	4030322.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5-thiosaccharyl-1-methyltetrazole
Chemical name	1,2-benzisothiazole 1,1-dioxo 3-(5-thio-1-methyl) tetrazole
Formula	C9 H7 N5 O2 S2
Calculated formula	C9 H7 N5 O2 S2
SMILES	c12c(cccc1)C(=NS2(=O)=O)Sc1nnnn1C
Title of publication	Structure and Photochemistry of a Saccharyl Thiotetrazole.
Authors of publication	Ismael, A.; Borba, A.; Henriques, M. S. C.; Paixão, J A; Fausto, R.; Cristiano, M. L. S.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	392
a	11.4904 ± 0.0003 Å
b	9.23 ± 0.0002 Å
c	11.485 ± 0.0003 Å
α	90°
β	106.486 ± 0.0015°
γ	90°
Cell volume	1167.98 ± 0.05 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	0.0598
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178482 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030322.cif
130740	2015-02-04	cif/ Updating files of 4030322 Original log message: Adding full bibliography for 4030322.cif.	4030322.cif
128660	2014-12-13	cif/ Adding structures of 4030322 via cif-deposit CGI script.	4030322.cif