Crystallography Open Database

Information card for entry 7246497

Preview

Coordinates	7246497.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Cl N3 O S
Calculated formula	C14 H12 Cl N3 O S
SMILES	[S@@]1(=NC(=Nc2ccccc12)Nc1ccc(cc1)Cl)(=O)C
Title of publication	Synthesis of 3-amino-substituted benzothiadiazine oxides by a palladium-catalysed cascade reaction
Authors of publication	Hommelsheim, Renè; Bausch, Sandra; van Nahl, Robin; Ward, Jas S.; Rissanen, Kari; Bolm, Carsten
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	8
Pages of publication	3021 - 3026
a	10.7651 ± 0.0005 Å
b	4.8762 ± 0.0002 Å
c	13.0778 ± 0.0005 Å
α	90°
β	106.91 ± 0.005°
γ	90°
Cell volume	656.81 ± 0.05 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
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
283362 (current)	2023-05-05	cif/ Updating files of 7246497 Original log message: Adding full bibliography for 7246497.cif.	7246497.cif
281971	2023-03-22	cif/ Adding structures of 7246497 via cif-deposit CGI script.	7246497.cif