Crystallography Open Database

Information card for entry 7160558

Preview

Coordinates	7160558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H22 O9 S2
Calculated formula	C15 H22 O9 S2
Title of publication	Photoinitiated Thiol-ene Mediated Functionalization of 4,5-Enoses
Authors of publication	Prieto-Castañeda, Alejandro; Martin, Harlei; Manna, Tapasi; Beswick, Laura; McLean, Joshua T.; Pongener, Imlirenla; Rabadán González, Inés; Twamley, Brendan; Miller, Gavin John; Scanlan, Eoin M.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2025
a	11.1283 ± 0.0003 Å
b	7.6491 ± 0.0002 Å
c	11.5435 ± 0.0003 Å
α	90°
β	92.8088 ± 0.0014°
γ	90°
Cell volume	981.42 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0671
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
299717 (current)	2025-05-17	cif/ Adding structures of 7160555, 7160556, 7160557, 7160558 via cif-deposit CGI script.	7160558.cif