Crystallography Open Database

Information card for entry 1515436

Preview

Coordinates	1515436.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 O2 S
Calculated formula	C21 H18 O2 S
SMILES	S(=O)(=O)(c1ccccc1)C/C(=C/c1ccccc1)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	11.6322 ± 0.0006 Å
b	5.663 ± 0.0003 Å
c	13.3325 ± 0.0006 Å
α	90°
β	102.479 ± 0.001°
γ	90°
Cell volume	857.51 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0322
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
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.	1515436.cif
111811	2014-04-28	cif/ Adding structures of 1515436, 1515437 via cif-deposit CGI script.	1515436.cif