Crystallography Open Database

Information card for entry 1508271

Preview

Structure parameters

Formula	C7 H10 O3
Calculated formula	C7 H10 O3
SMILES	C1(=O)O[C@@H]2CCCC[C@H]2O1
Title of publication	Depolymerization of Polycarbonates Derived from Carbon Dioxide and Epoxides to Provide Cyclic Carbonates. A Kinetic Study
Authors of publication	Darensbourg, Donald J.; Wei, Sheng-Hsuan
Journal of publication	Macromolecules
Year of publication	2012
Journal volume	45
Journal issue	15
Pages of publication	5916
a	6.393 ± 0.002 Å
b	9.267 ± 0.003 Å
c	11.825 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	700.6 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 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	0.0389
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	0.479
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508271.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508271.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508271.cif
66259	2012-09-09	cif/ Adding structures of 1508271 via cif-deposit CGI script.	1508271.cif