Crystallography Open Database

Information card for entry 2022770

2022769 << 2022770 >> 2022771

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Coordinates	2022770.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(Benzylsulfanyl)-5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazole
Formula	C17 H17 N3 O S
Calculated formula	C17 H17 N3 O S
Title of publication	Syntheses, crystal structures and Hirshfeld surface analysis of 2-(benzyl-sulfan-yl)-5-[4-(di-methyl-amino)-phen-yl]-1,3,4-oxa-diazole and 2-[(2-chloro-6-fluoro-benz-yl)sulfan-yl]-5-[4-(di-methyl-amino)-phen-yl]-1,3,4-oxa-diazole.
Authors of publication	Okmanov, Rasul Ya; Ziyaev, Abdukhakim A.; Abdukarimov, Azimboy Sh; Toshmurodov, Turdibek T.; Kholikov, Tursunali S.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2023
Journal volume	79
Journal issue	Pt 6
Pages of publication	552 - 556
a	16.816 ± 0.003 Å
b	4.7848 ± 0.001 Å
c	20.123 ± 0.004 Å
α	90°
β	105.96 ± 0.03°
γ	90°
Cell volume	1556.7 ± 0.6 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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