Crystallography Open Database

Information card for entry 7158335

Preview

Coordinates	7158335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H9 I O4 S
Calculated formula	C11 H9 I O4 S
SMILES	IC(=C\SC)\C(=O)Oc1cc2OCOc2cc1
Title of publication	Selective difunctionalization of electron-deficient alkynes: access to (<i>E</i>)-2-iodo-3-(methylthio)acrylate.
Authors of publication	Lu, Ling-Hui; Ou, Guangchuan; Zhao, Xiongjie; Wang, Yufei; Chen, Xuelian; Liao, Wenjun; Li, Shundan; Wu, Chao
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	37
Pages of publication	8128 - 8132
a	11.705 ± 0.004 Å
b	15.007 ± 0.005 Å
c	7.459 ± 0.002 Å
α	90°
β	105.239 ± 0.003°
γ	90°
Cell volume	1264.2 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
269593 (current)	2021-10-06	cif/ Adding structures of 7158335 via cif-deposit CGI script.	7158335.cif