Crystallography Open Database

Information card for entry 7120520

7120519 << 7120520 >> 7120521

Preview

Coordinates	7120520.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	butyl (aR)-3,6-dihydroxy-2-(2-hydroxynaphthalen-1-yl)benzoate
Formula	C21 H20 O5
Calculated formula	C21 H20 O5
SMILES	Oc1c(c2c(cccc2)cc1)c1c(c(O)ccc1O)C(=O)OCCCC
Title of publication	Chiral Cobalt(II) Complex Catalyzed Friedel-Crafts-Aromatization for Synthesis of Axially Chiral Biaryldiols
Authors of publication	Xu, Chaoran; Zheng, Haifeng; Hu, Bowen; Liu, Xiaohua; Lin, Lili; Feng, Xiaoming
Journal of publication	Chem. Commun.
Year of publication	2017
a	8.0345 ± 0.0002 Å
b	12.6015 ± 0.0004 Å
c	9.2114 ± 0.0003 Å
α	90°
β	107.576 ± 0.003°
γ	90°
Cell volume	889.09 ± 0.05 Å³
Cell temperature	290.64 ± 0.1 K
Ambient diffraction temperature	290.64 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
199624 (current)	2017-08-08	cif/ Adding structures of 7120520, 7120521 via cif-deposit CGI script.	7120520.cif