Crystallography Open Database

Information card for entry 2023154

2023153 << 2023154 >> 2023155

Preview

Coordinates	2023154.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-Phenyl-2-(thiophen-3-yl)-2,3-dihydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thiazin-4-one
Formula	C17 H12 N2 O S2
Calculated formula	C17 H12 N2 O S2
Title of publication	Synthesis and crystal structures of two racemic 2-heteroaryl-3-phenyl-2,3-di-hydro-4<i>H</i>-pyrido[3,2-<i>e</i>][1,3]thia-zin-4-ones.
Authors of publication	Yennawar, Hemant P.; Mal, Tapas K.; Olsen, Mark A.; Lagalante, Anthony F.; Louca, Evelyn M.; Gavalis, Aloura D.; Silverberg, Lee J.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	699 - 703
a	9.22549 ± 0.0001 Å
b	20.8037 ± 0.0002 Å
c	15.87594 ± 0.00019 Å
α	90°
β	92.7309 ± 0.0011°
γ	90°
Cell volume	3043.52 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
294010 (current)	2024-08-07	cif/ Updating files of 2023154, 2023155 Original log message: Adding full bibliography for 2023154--2023155.cif.	2023154.cif
292199	2024-06-05	cif/ Adding structures of 2023154, 2023155 via cif-deposit CGI script.	2023154.cif