Crystallography Open Database

Information card for entry 7158202

Preview

Coordinates	7158202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N O2 S2
Calculated formula	C21 H19 N O2 S2
SMILES	S1(=O)(=O)N(/C(=C(\c2ccc(cc2)C)c2cscc2)c2cc(ccc12)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	9.8974 ± 0.0002 Å
b	9.9589 ± 0.0003 Å
c	11.7524 ± 0.0003 Å
α	90.477 ± 0.002°
β	106.658 ± 0.002°
γ	116.051 ± 0.002°
Cell volume	984.84 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0557
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	7158202.cif
267824	2021-07-30	cif/ Adding structures of 7158201, 7158202, 7158203, 7158204, 7158205 via cif-deposit CGI script.	7158202.cif