Crystallography Open Database

Information card for entry 7247781

Preview

Coordinates	7247781.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4,4''-dimethoxy-6'-(methylthio)-[1,1':4',1''-terphenyl]-2'-ol
Chemical name	4,4''-dimethoxy-6'-(methylthio)-[1,1':4',1''-terphenyl]-2'-ol
Formula	C21 H20 O3 S
Calculated formula	C21 H20 O3 S
SMILES	S(c1c(c2ccc(OC)cc2)c(O)cc(c2ccc(OC)cc2)c1)C
Title of publication	1,3-Dianionic annulation of ketones with ketene dithioacetal: a modified route to 3-aryl/cyclopropyl-5-thiomethyl-phenols and 1-(methylthio)-9,10-dihydrophenanthren-3-ols
Authors of publication	Shaw, Ranjay; Prakash, Prasoon; Althagafi, Ismail; Giri, Nand Gopal; Pratap, Ramendra
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	48
Pages of publication	34299 - 34307
a	22.2427 ± 0.0013 Å
b	5.4882 ± 0.0004 Å
c	29.653 ± 0.002 Å
α	90°
β	90.096 ± 0.006°
γ	90°
Cell volume	3619.8 ± 0.4 Å³
Cell temperature	288 ± 3 K
Ambient diffraction temperature	288 ± 3 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1103
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	0.9715
Diffraction radiation probe	x-ray
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
297561 (current)	2025-02-01	cif/7 Fixing Z values and formulae	7247781.cif
287752	2023-11-23	cif/ Adding structures of 7247781 via cif-deposit CGI script.	7247781.cif