Crystallography Open Database

Information card for entry 1517662

Preview

Coordinates	1517662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N O4 S
Calculated formula	C16 H13 N O4 S
SMILES	S(=O)(=O)(c1ccccc1)/C=C/1NC(=O)c2c1cc(OC)cc2
Title of publication	Ruthenium-Catalyzed Cyclization of Aromatic Nitriles with Alkenes: Stereoselective Synthesis of (Z)-3-Methyleneisoindolin-1-ones.
Authors of publication	Reddy, Mallu Chenna; Jeganmohan, Masilamani
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	18
Pages of publication	4866 - 4869
a	18.8157 ± 0.0016 Å
b	10.5029 ± 0.0009 Å
c	15.0591 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2976 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	1517662.cif
124862	2014-10-06	cif/ Updating files of 1517662 Original log message: Adding full bibliography for 1517662.cif.	1517662.cif
123647	2014-09-10	cif/ Adding structures of 1517662 via cif-deposit CGI script.	1517662.cif