Crystallography Open Database

Information card for entry 1561173

Preview

Coordinates	1561173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H25 N O S
Calculated formula	C36 H25 N O S
SMILES	S1c2nc(c(c3c2c(C(=C1c1ccccc1)c1ccccc1)ccc3OC)c1ccccc1)c1ccccc1
Title of publication	Harnessing Sulfur and Nitrogen in the Cobalt (III)-Catalyzed Unsymmetrical Double Annulation of Thioamides: Probing the Origin of Chemo- and Regioselectivity
Authors of publication	Shankar, Majji; Saha, Arijit; Sau, Somratan; Ghosh, Arghadip; Gandon, Vincent; Sahoo, Akhila Kumar
Journal of publication	Chemical Science
Year of publication	2021
a	13.577 ± 0.0004 Å
b	9.7186 ± 0.0003 Å
c	21.3735 ± 0.0008 Å
α	90°
β	102.957 ± 0.001°
γ	90°
Cell volume	2748.41 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1166
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1822
Weighted residual factors for all reflections included in the refinement	0.2153
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
263189 (current)	2021-03-20	cif/ Adding structures of 1561172, 1561173, 1561174 via cif-deposit CGI script.	1561173.cif