Crystallography Open Database

Information card for entry 7158203

Preview

Coordinates	7158203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Cl N O2 S
Calculated formula	C22 H18 Cl N O2 S
SMILES	S1(=O)(=O)N(/C(=C(/c2ccc(Cl)cc2)c2ccccc2)c2c1ccc(c2)C)C
Title of publication	Palladium-catalysed cyclisation of ynamides and propargyl tethered iodosulfonamides with boronic acids leading to benzosultams.
Authors of publication	Sandeep, K.; Siva Reddy, Alla; Kumara Swamy, K. C.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	31
Pages of publication	6871 - 6882
a	10.0494 ± 0.0011 Å
b	10.1081 ± 0.001 Å
c	10.9713 ± 0.001 Å
α	104.997 ± 0.003°
β	112.432 ± 0.003°
γ	95.785 ± 0.004°
Cell volume	969.89 ± 0.17 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
268958 (current)	2021-09-06	cif/ Updating files of 7158201, 7158202, 7158203, 7158204, 7158205 Original log message: Adding full bibliography for 7158201--7158205.cif.	7158203.cif
267824	2021-07-30	cif/ Adding structures of 7158201, 7158202, 7158203, 7158204, 7158205 via cif-deposit CGI script.	7158203.cif