Crystallography Open Database

Information card for entry 1568309

Preview

Coordinates	1568309.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1
Formula	C23 H27 F3 O3
Calculated formula	C23 H27 F3 O3
SMILES	OC(/C(=C(\c1ccc(OC)cc1)CCC)CCC)c1ccc(OC(F)(F)F)cc1
Title of publication	Ni-catalyzed arylation of alkynes with organoboronic acids and aldehydes to access stereodefined allylic alcohols.
Authors of publication	Tao, Si-Chen; Meng, Fan-Cheng; Wang, Tie; Zheng, Yan-Long
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	8
Pages of publication	2040 - 2045
a	12.5957 ± 0.0003 Å
b	13.0422 ± 0.0004 Å
c	15.109 ± 0.0005 Å
α	84.924 ± 0.003°
β	76.057 ± 0.002°
γ	69.976 ± 0.002°
Cell volume	2263.24 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 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 all reflections	0.1139
Residual factor for significantly intense reflections	0.0881
Weighted residual factors for significantly intense reflections	0.2964
Weighted residual factors for all reflections included in the refinement	0.3349
Goodness-of-fit parameter for all reflections included in the refinement	1.22
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299904 (current)	2025-06-02	cif/1: Fixing Z values and formulae	1568309.cif
281347	2023-03-04	cif/ Updating files of 1568308, 1568309, 1568310 Original log message: Adding full bibliography for 1568308--1568310.cif.	1568309.cif
280474	2023-01-21	cif/ Adding structures of 1568308, 1568309, 1568310 via cif-deposit CGI script.	1568309.cif