Crystallography Open Database

Information card for entry 1558461

Preview

Coordinates	1558461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 O3
Calculated formula	C11 H12 O3
SMILES	O1[C@@H]2CO[C@H]1[C@H]1[C@@H](C2=O)[C@H]2C=C[C@@H]1C2
Title of publication	Synthesis of Functionally and Stereochemically Diverse Polymers via Ring-Opening Metathesis Polymerization of Derivatives of the Biomass-Derived Platform Molecule Levoglucosenone Produced at Industrial Scale
Authors of publication	Banwell, Martin G.; Liu, Xin; Connal, Luke A.; Gardiner, Michael G.
Journal of publication	Macromolecules
Year of publication	2020
a	6.947 ± 0.0001 Å
b	7.5101 ± 0.0001 Å
c	17.0105 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	887.48 ± 0.02 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0287
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0716
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
253640 (current)	2020-07-02	cif/ Adding structures of 1558461 via cif-deposit CGI script.	1558461.cif