Crystallography Open Database

Information card for entry 4134001

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Structure parameters

Formula	C12 H16 O2
Calculated formula	C12 H16 O2
SMILES	C1(=O)[C@H]2[C@H]3CCC=CCC[C@@H]3[C@H]2CO1.C1(=O)[C@@H]2[C@@H]3CCC=CCC[C@H]3[C@@H]2CO1
Title of publication	A Polymer with "Locked" Degradability: Superior Backbone Stability and Accessible Degradability Enabled by Mechanophore Installation.
Authors of publication	Hsu, Tze-Gang; Zhou, Junfeng; Su, Hsin-Wei; Schrage, Briana R.; Ziegler, Christopher J.; Wang, Junpeng
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	14.8465 ± 0.0007 Å
b	5.1669 ± 0.0003 Å
c	12.7295 ± 0.0006 Å
α	90°
β	94.446 ± 0.003°
γ	90°
Cell volume	973.55 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4134001.cif
247138	2020-01-24	cif/ Adding structures of 4134001 via cif-deposit CGI script.	4134001.cif