Crystallography Open Database

Information card for entry 4113671

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Structure parameters

Formula	C18 H23 I O2 S
Calculated formula	C72 H92 I4 O8 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	7.576 ± 0.004 Å
b	37.003 ± 0.007 Å
c	6.523 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1828.6 ± 1.5 Å³
Cell temperature	20 K
Ambient diffraction temperature	20 K
Number of distinct elements	5
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	0.041
Weighted residual factors for significantly intense reflections	0.049
Goodness-of-fit parameter for significantly intense reflections	1.69
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.	4113671.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.	4113671.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113671.cif
66937	2012-09-17	cif/ Adding structures of 4113671 via cif-deposit CGI script.	4113671.cif