Crystallography Open Database

Information card for entry 1518048

Preview

Coordinates	1518048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 N2 O S
Calculated formula	C15 H14 N2 O S
SMILES	S1N(C(=O)c2ccccc12)C(c1ncccc1)(C)C
Title of publication	Cu(II)-Mediated C-S/N-S Bond Formation via C-H Activation: Access to Benzoisothiazolones Using Elemental Sulfur.
Authors of publication	Chen, Fa-Jie; Liao, Gang; Li, Xin; Wu, Jun; Shi, Bing-Feng
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	21
Pages of publication	5644 - 5647
a	11.0001 ± 0.0011 Å
b	11.6331 ± 0.0009 Å
c	10.9008 ± 0.0012 Å
α	90°
β	111.062 ± 0.012°
γ	90°
Cell volume	1301.7 ± 0.2 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1518048.cif
127257	2014-11-12	cif/ Updating files of 1518048 Original log message: Adding full bibliography for 1518048.cif.	1518048.cif
125546	2014-10-18	cif/ Adding structures of 1518048 via cif-deposit CGI script.	1518048.cif