Crystallography Open Database

Information card for entry 7217901

Preview

Coordinates	7217901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 F3 O4
Calculated formula	C27 H23 F3 O4
SMILES	FC(F)(F)c1c(c2c(cc1c1ccc(cc1)C)CC(C2)(C(=O)OC)C(=O)OC)c1ccccc1
Title of publication	Iron-catalyzed [2 + 2 + 2] cycloaddition of trifluoromethyl group substituted unsymmetrical internal alkynes
Authors of publication	Minakawa, Maki; Ishikawa, Tomoki; Namioka, Junya; Hirooka, Souichirou; Zhou, Biao; Kawatsura, Motoi
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	4
Journal issue	78
Pages of publication	41353
a	9.904 ± 0.004 Å
b	10.633 ± 0.004 Å
c	13.243 ± 0.005 Å
α	100.613 ± 0.0015°
β	103.125 ± 0.006°
γ	117.338 ± 0.005°
Cell volume	1137.4 ± 0.8 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.1539
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180510 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/79.	7217901.cif
123156	2014-09-06	cif/ Adding structures of 7217901 via cif-deposit CGI script.	7217901.cif