Crystallography Open Database

Information card for entry 7217005

Preview

Coordinates	7217005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 N2 O5 S
Calculated formula	C18 H20 N2 O5 S
SMILES	c1(cc(C)ccc1S(=O)(=O)NC)NC(=O)C(c1ccccc1)OC(=O)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	10.3978 ± 0.0017 Å
b	19.453 ± 0.004 Å
c	9.6211 ± 0.0019 Å
α	90°
β	97.179 ± 0.016°
γ	90°
Cell volume	1930.8 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1149
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1826
Weighted residual factors for all reflections included in the refinement	0.2664
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7217005.cif
118833	2014-07-01	cif/ Adding structures of 7217003, 7217004, 7217005 via cif-deposit CGI script.	7217005.cif