Crystallography Open Database

Information card for entry 1558460

Preview

Coordinates	1558460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14.5 O3.25
Calculated formula	C11 H14.5 O3.25
SMILES	O1C[C@H]2O[C@@H]1[C@@H](O)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1C2.O
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	5.90591 ± 0.00005 Å
b	16.31586 ± 0.00014 Å
c	19.9754 ± 0.00017 Å
α	90°
β	91.6764 ± 0.0007°
γ	90°
Cell volume	1924.01 ± 0.03 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0273
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
253639 (current)	2020-07-02	cif/ Adding structures of 1558460 via cif-deposit CGI script.	1558460.cif