Crystallography Open Database

Information card for entry 1515437

Preview

Coordinates	1515437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 I O4 S
Calculated formula	C24 H20.5 I O4 S
SMILES	IC(=C(\c1ccccc1)C(S(=O)(=O)c1ccccc1)C(=O)OCC)/c1ccccc1
Title of publication	Unique reactivity of Grignard reagents towards cyclopropenyl-carboxylates—highly selective carbon‒carbon bond cleavage
Authors of publication	Liu, Yu; Ma, Shengming
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	4
Pages of publication	811
a	10.4567 ± 0.0003 Å
b	14.5947 ± 0.0004 Å
c	16.071 ± 0.0004 Å
α	82.184 ± 0.001°
β	80.017 ± 0.001°
γ	70.323 ± 0.001°
Cell volume	2266.47 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515437.cif
129586	2015-01-13	cif/1 Fixing Z values and formulae for several entries	1515437.cif
111811	2014-04-28	cif/ Adding structures of 1515436, 1515437 via cif-deposit CGI script.	1515437.cif