Crystallography Open Database

Information card for entry 4515154

Preview

Coordinates	4515154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N O2
Calculated formula	C15 H13 N O2
SMILES	N1(C(=O)c2c(cccc2)c2ccccc2C1O)C
Title of publication	Regulation of Axial Chirality through Dynamic Covalent Bond Constrained Biaryls.
Authors of publication	Zheng, Hao; Ni, Cailing; Chen, Hang; Zha, Daijun; Hai, Yu; Ye, Hebo; You, Lei
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	6
Pages of publication	10273 - 10278
a	15.5743 ± 0.0007 Å
b	8.6442 ± 0.0004 Å
c	8.8487 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1191.28 ± 0.09 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
220262 (current)	2019-10-28	cif/ Adding structures of 4515154, 4515155, 4515156, 4515157, 4515158, 4515159, 4515160 via cif-deposit CGI script.	4515154.cif