Crystallography Open Database

Information card for entry 7217003

Preview

Coordinates	7217003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 N4 O2 S
Calculated formula	C16 H14 N4 O2 S
SMILES	S1(=O)(=O)c2ccc(cc2n2nnc(c2N1C)c1ccccc1)C
Title of publication	A simple copper-catalysed tandem cyclisation of ynamides leading to triazolo-1,2,4-benzothiadiazine-1,1-dioxides in PEG-400 medium
Authors of publication	Reddy, Alla Siva; Reddy, M. Nagarjuna; Swamy, K. C. Kumara
Journal of publication	RSC Advances
Year of publication	2014
Journal volume	4
Journal issue	54
Pages of publication	28359
a	7.1492 ± 0.0007 Å
b	7.7691 ± 0.0008 Å
c	14.105 ± 0.002 Å
α	97.012 ± 0.01°
β	102.997 ± 0.01°
γ	98.628 ± 0.008°
Cell volume	744.79 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0493
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
180501 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/70.	7217003.cif
118833	2014-07-01	cif/ Adding structures of 7217003, 7217004, 7217005 via cif-deposit CGI script.	7217003.cif