Crystallography Open Database

Information card for entry 1558332

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Structure parameters

Formula	C20 H16 N2 O S2
Calculated formula	C20 H16 N2 O S2
SMILES	s1c(c(nc1c1sc(c(n1=O)C)c1ccccc1)C)c1ccccc1
Title of publication	Transition-Metal-Free ipso-Arylative Condensation
Authors of publication	Sinclair, Geoffrey S.; Kukor, Andrew J.; Imperial, Kevin Karl G.; Schipper, Derek J.
Journal of publication	Macromolecules
Year of publication	2020
a	9.7982 ± 0.0002 Å
b	9.859 ± 0.0002 Å
c	11.1142 ± 0.0003 Å
α	115.511 ± 0.001°
β	101.209 ± 0.0016°
γ	106.861 ± 0.0011°
Cell volume	861.61 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0951
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	1.354
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558332.cif
253220	2020-06-18	cif/ Adding structures of 1558332 via cif-deposit CGI script.	1558332.cif