Crystallography Open Database

Information card for entry 2019279

2019278 << 2019279 >> 2019280

Preview

Coordinates	2019279.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	10-Ethynyl-10<i>H</i>-phenothiazine 5-oxide
Formula	C14 H9 N O S
Calculated formula	C14 H9 N O S
SMILES	C#CN1c2ccccc2S(=O)c2c1cccc2
Title of publication	Transannular S···N interactions in 10-ethynyl-10<i>H</i>-phenothiazine 5-oxide and 5,5-dioxide
Authors of publication	Umezono, Satoru; Ikeda, Satoshi; Okuno, Tsunehisa
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	1553 - 1556
a	7.9006 ± 0.0019 Å
b	16.302 ± 0.004 Å
c	16.998 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2189.3 ± 1 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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 significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.1474
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019279.cif
92095	2014-01-12	cif/ Adding structures of 2019279, 2019280 via cif-deposit CGI script.	2019279.cif