Crystallography Open Database

Information card for entry 7158205

Preview

Coordinates	7158205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 N O2 S
Calculated formula	C23 H21 N O2 S
SMILES	S1(=O)(=O)/N(C(c2c1ccc(c2)C)=C(\c1ccc(cc1)C)c1ccccc1)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	9.9875 ± 0.0002 Å
b	14.1732 ± 0.0003 Å
c	14.8341 ± 0.0003 Å
α	83.86 ± 0.002°
β	80.349 ± 0.002°
γ	74.882 ± 0.002°
Cell volume	1994.06 ± 0.07 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	0.0852
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1546
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
296876 (current)	2024-12-16	cif/7: Fixing Z values and formulae	7158205.cif
268958	2021-09-06	cif/ Updating files of 7158201, 7158202, 7158203, 7158204, 7158205 Original log message: Adding full bibliography for 7158201--7158205.cif.	7158205.cif
267824	2021-07-30	cif/ Adding structures of 7158201, 7158202, 7158203, 7158204, 7158205 via cif-deposit CGI script.	7158205.cif