Crystallography Open Database

Information card for entry 4113669

Preview

Structure parameters

Formula	C18 H22 O S
Calculated formula	C72 H88 O4 S4
Title of publication	Highly Regio- and Stereoselective Halohydroxylation Reaction of 1,2-Allenyl Phenyl Sulfoxides. Reaction Scope, Mechanism, and the Corresponding Pd- or Ni-Catalyzed Selective Coupling Reactions
Authors of publication	Shengming Ma; Hongjun Ren; Qi Wei
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	4817 - 4830
a	10.705 ± 0.004 Å
b	21.283 ± 0.003 Å
c	6.981 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1590.5 ± 0.9 Å³
Cell temperature	20 K
Ambient diffraction temperature	20 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 significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.047
Goodness-of-fit parameter for significantly intense reflections	1.57
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKalpha
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4113669.cif
178907	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/36.	4113669.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113669.cif
66935	2012-09-17	cif/ Adding structures of 4113669 via cif-deposit CGI script.	4113669.cif