Crystallography Open Database

Information card for entry 1545271

Preview

Coordinates	1545271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 N2 O6
Calculated formula	C12 H14 N2 O6
SMILES	C1(=O)O[C@@H]2C[C@H](N3C(=O)N(C)C(=O)C(C)=C3)O[C@@H]2CO1
Title of publication	CO2-Driven stereochemical inversion of sugars to create thymidine-based polycarbonates by ring-opening polymerisation
Authors of publication	Gregory, Georgina L.; Hierons, Elizabeth M.; Kociok-Köhn, Gabriele; Sharma, Ram I.; Buchard, Antoine
Journal of publication	Polym. Chem.
Year of publication	2017
Journal volume	8
Journal issue	10
Pages of publication	1714
a	7.0627 ± 0.0002 Å
b	9.6573 ± 0.0004 Å
c	10.032 ± 0.0003 Å
α	90°
β	110.448 ± 0.004°
γ	90°
Cell volume	641.13 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
195188 (current)	2017-04-05	cif/ Updating files of 1545270, 1545271 Original log message: Adding full bibliography for 1545270--1545271.cif.	1545271.cif
192052	2017-02-14	cif/ Adding structures of 1545270, 1545271 via cif-deposit CGI script.	1545271.cif