Crystallography Open Database

Information card for entry 4028948

Preview

Coordinates	4028948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 O2 S Sn
Calculated formula	C33 H30 O2 S Sn
SMILES	[Sn](c1ccccc1)(c1ccccc1)(c1ccccc1)[C@H](C)c1ccccc1S(=O)(=O)c1ccc(cc1)C
Title of publication	Synthesis and Stereoselective Halogenolysis of Optically Pure Benzylstannanes
Authors of publication	García Ruano, José L.; Alemán, José; Parra, Alejandro; Alcudia, Ana; Maya, Celia
Journal of publication	The Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Journal issue	5
Pages of publication	2145 - 2152
a	9.7176 ± 0.0007 Å
b	11.7376 ± 0.0009 Å
c	12.5854 ± 0.0009 Å
α	90°
β	103.468 ± 0.003°
γ	90°
Cell volume	1396.03 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0237
Residual factor for significantly intense reflections	0.0206
Weighted residual factors for significantly intense reflections	0.046
Weighted residual factors for all reflections included in the refinement	0.0469
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
178468 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/89.	4028948.cif
99144	2014-01-30	cif/ Adding structures of 4028948 via cif-deposit CGI script.	4028948.cif