Crystallography Open Database

Information card for entry 1560126

Preview

Coordinates	1560126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 O2
Calculated formula	C25 H18 O2
SMILES	O=C(O)/C(=C/c1ccccc1)c1c2c(ccc1c1ccccc1)cccc2
Title of publication	Facile synthesis of axially chiral styrene-type carboxylic acids via palladium-catalyzed asymmetric C‒H activation
Authors of publication	Yang, Chi; Wu, Tian-Rui; Li, Yan; Wu, Bing-Bing; Jin, Ruo-Xing; Hu, Duo-Duo; Li, Yuan-Bo; Bian, Kang-Jie; Wang, Xi-Sheng
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	10
Pages of publication	3726 - 3732
a	8.6935 ± 0.0002 Å
b	11.1218 ± 0.0002 Å
c	12.2142 ± 0.0002 Å
α	87.376 ± 0.001°
β	70.785 ± 0.002°
γ	81.619 ± 0.001°
Cell volume	1103.26 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1552
Weighted residual factors for all reflections included in the refinement	0.1562
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
263668 (current)	2021-04-05	cif/ Updating files of 1560125, 1560126 Original log message: Adding full bibliography for 1560125--1560126.cif.	1560126.cif
261094	2021-01-21	cif/ Adding structures of 1560125, 1560126 via cif-deposit CGI script.	1560126.cif