Crystallography Open Database

Information card for entry 4129039

Preview

Coordinates	4129039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H15 N O3 S
Calculated formula	C10 H15 N O3 S
SMILES	S1C(=O)[C@H]2N(C[C@@H]1C2)C(=O)OC(C)(C)C
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	9.491 ± 0.002 Å
b	6.116 ± 0.0008 Å
c	9.9296 ± 0.0018 Å
α	90°
β	101.54 ± 0.02°
γ	90°
Cell volume	564.73 ± 0.18 Å³
Cell temperature	179.99 ± 0.1 K
Ambient diffraction temperature	179.99 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	0.809
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
222046 (current)	2019-11-03	cif/ Adding structures of 4129039 via cif-deposit CGI script.	4129039.cif