Crystallography Open Database

Information card for entry 1543260

Preview

Coordinates	1543260.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 N O2 S2
Calculated formula	C12 H11 N O2 S2
SMILES	s1c(SCC)cc(c2cc3c(OCO3)cc2)n1
Title of publication	Metal- and Catalyst-Free, Formal [4 + 1] Annulation via Tandem C═O/C═S Functionalization: One-Pot Access to 3,5-Disubstituted/Annulated Isothiazoles.
Authors of publication	Shukla, Gaurav; Srivastava, Abhijeet; Singh, Maya Shankar
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	10
Pages of publication	2451 - 2454
a	6.6545 ± 0.0009 Å
b	7.7124 ± 0.001 Å
c	12.1476 ± 0.0016 Å
α	87.201 ± 0.003°
β	88.293 ± 0.003°
γ	71.09 ± 0.003°
Cell volume	589.03 ± 0.14 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.1002
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
184953 (current)	2016-08-05	cif/ Updating files of 1543260 Original log message: Adding full bibliography for 1543260.cif.	1543260.cif
182673	2016-05-06	cif/ Adding structures of 1543260 via cif-deposit CGI script.	1543260.cif