Crystallography Open Database

Information card for entry 2019280

2019279 << 2019280 >> 2019281

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Structure parameters

Chemical name	10-Ethynyl-10<i>H</i>-phenothiazine 5,5-dioxide
Formula	C14 H9 N O2 S
Calculated formula	C14 H9 N O2 S
SMILES	C#CN1c2ccccc2S(=O)(=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	9.177 ± 0.003 Å
b	11.52 ± 0.004 Å
c	10.819 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1143.8 ± 0.6 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2019280.cif
176760	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.	2019280.cif
92095	2014-01-12	cif/ Adding structures of 2019279, 2019280 via cif-deposit CGI script.	2019280.cif