Crystallography Open Database

Information card for entry 1544941

Preview

Coordinates	1544941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 Cl2 O8 S2
Calculated formula	C26 H28 Cl2 O8 S2
SMILES	Cl[C@H](CC(SSC(C[C@@H](Cl)c1ccccc1)(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC)c1ccccc1
Title of publication	Ring-Opening 1,3-Halochalcogenation of Cyclopropane Dicarboxylates.
Authors of publication	Wallbaum, Jan; Garve, Lennart K. B.; Jones, Peter G.; Werz, Daniel B.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	1
Pages of publication	98 - 101
a	7.5065 ± 0.0004 Å
b	8.2625 ± 0.0003 Å
c	12.1071 ± 0.0005 Å
α	93.086 ± 0.003°
β	105.999 ± 0.004°
γ	96.045 ± 0.004°
Cell volume	715.11 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0295
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0758
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
191400 (current)	2017-02-04	cif/ Updating files of 1544941 Original log message: Adding full bibliography for 1544941.cif.	1544941.cif
189696	2017-01-01	cif/ Adding structures of 1544941 via cif-deposit CGI script.	1544941.cif