Crystallography Open Database

Information card for entry 7127330

Preview

Coordinates	7127330.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Methyl 4''-(tert-butyl)-6'-(methylthio)-[1,1':3',1''-terphenyl]-4'-carboxylate
Formula	C25 H26 O2 S
Calculated formula	C25 H26 O2 S
Title of publication	Regioselective benzannulation of allylic sulfur ylides with ynones: a rapid access to substituted thioanisoles.
Authors of publication	Parameshwar, Matam; Singam, Maneesh Kumar Reddy; Nagireddy, Attunuri; Nanubolu, Jagadeesh Babu; Reddy, Maddi Sridhar
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	87
Pages of publication	13457 - 13460
a	10.361 ± 0.005 Å
b	22.362 ± 0.01 Å
c	10.254 ± 0.004 Å
α	90°
β	113.65 ± 0.008°
γ	90°
Cell volume	2176.2 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0649
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
260708 (current)	2021-01-07	cif/ Updating files of 7127330 Original log message: Adding full bibliography for 7127330.cif.	7127330.cif
256747	2020-09-25	cif/ Adding structures of 7127330 via cif-deposit CGI script.	7127330.cif