Crystallography Open Database

Information card for entry 4129040

Preview

Coordinates	4129040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N O3 S
Calculated formula	C13 H13 N O3 S
SMILES	S1C(=O)[C@H]2N(C[C@@H]1C2)C(=O)OCc1ccccc1
Title of publication	4-Hydroxyproline-Derived Sustainable Polythioesters: Controlled Ring-Opening Polymerization, Complete Recyclability, and Facile Functionalization.
Authors of publication	Yuan, Jingsong; Xiong, Wei; Zhou, Xuhao; Zhang, Yi; Shi, Dong; Li, Zichen; Lu, Hua
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	12
Pages of publication	4928 - 4935
a	8.7471 ± 0.0001 Å
b	8.7471 ± 0.0001 Å
c	32.7688 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2507.2 ± 0.11 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
222047 (current)	2019-11-03	cif/ Adding structures of 4129040 via cif-deposit CGI script.	4129040.cif