Crystallography Open Database

Information card for entry 4515159

Preview

Coordinates	4515159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 N O2 S2
Calculated formula	C17 H19 N O2 S2
SMILES	S1(=O)(=O)c2c(c3c(C(SC(C)C)N1C)cccc3)cccc2
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	16.2066 ± 0.0006 Å
b	9.4121 ± 0.0004 Å
c	22.5224 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3435.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0884
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.149
Weighted residual factors for all reflections included in the refinement	0.1572
Goodness-of-fit parameter for all reflections included in the refinement	1.211
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4515159.cif
220262	2019-10-28	cif/ Adding structures of 4515154, 4515155, 4515156, 4515157, 4515158, 4515159, 4515160 via cif-deposit CGI script.	4515159.cif