Crystallography Open Database

Information card for entry 1549002

Preview

Coordinates	1549002.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 O5 S
Calculated formula	C9 H12 O5 S
SMILES	S=C1OC[C@H]2O[C@@H]3OC(O[C@@H]3[C@H]2O1)(C)C
Title of publication	Polymers from sugars and CS2: synthesis and ring-opening polymerisation of sulfur-containing monomers derived from 2-deoxy-d-ribose and d-xylose
Authors of publication	López-Vidal, Eva M.; Gregory, Georgina L.; Kociok-Köhn, Gabriele; Buchard, Antoine
Journal of publication	Polymer Chemistry
Year of publication	2018
Journal volume	9
Journal issue	13
Pages of publication	1577
a	6.0784 ± 0.0003 Å
b	9.833 ± 0.0004 Å
c	17.9994 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1075.8 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
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	0.0514
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
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
230965 (current)	2019-11-17	cif/ Updating files of 1549000, 1549001, 1549002 Original log message: Adding full bibliography for 1549000--1549002.cif.	1549002.cif
206687	2018-02-28	cif/ Adding structures of 1549000, 1549001, 1549002 via cif-deposit CGI script.	1549002.cif