Crystallography Open Database

Information card for entry 4119730

4119729 << 4119730 >> 4119731

Preview

Structure parameters

Formula	C16 H22 O6
Calculated formula	C16 H22 O6
SMILES	O1[C@@H](OC[C@H]2O[C@H](OC)[C@H](OC)[C@@H](OC)[C@H]12)c1ccccc1
Title of publication	Polycarbonates Derived from Glucose via an Organocatalytic Approach
Authors of publication	Koichiro Mikami; Alexander T. Lonnecker; Tiffany P. Gustafson; Nathanael F. Zinnel; Pei-Jing Pai; David H. Russell; Karen L. Wooley
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	6826 - 6829
a	4.8197 ± 0.0002 Å
b	13.012 ± 0.0004 Å
c	12.4938 ± 0.0004 Å
α	90°
β	97.703 ± 0.002°
γ	90°
Cell volume	776.46 ± 0.05 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 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	0.0332
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119730.cif
178968	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/97.	4119730.cif
103906	2014-03-07	cif/ Adding structures of 4119730 via cif-deposit CGI script.	4119730.cif