Crystallography Open Database

Information card for entry 2023048

2023047 << 2023048 >> 2023049

Preview

Coordinates	2023048.cif
Original IUCr paper	HTML

Structure parameters

Common name	<i>N</i>-(4-methoxyphenyl)-5-(pyridin-4-yl)-1,3,4-oxadiazol-2-amine hemihydrochloride monohydrate
Chemical name	<i>N</i>-(4-Methoxyphenyl)-5-(pyridin-4-yl)-1,3,4-oxadiazol-2-amine 4-{5-[(4-methoxyphenyl)amino]-1,3,4-oxadiazol-2-yl}pyridin-1-ium chloride dihydrate
Formula	C28 H29 Cl N8 O6
Calculated formula	C28 H29 Cl N8 O6
Title of publication	Co<sup>II</sup>-catalysed synthesis of <i>N</i>-(4-meth-oxy-phen-yl)-5-(pyridin-4-yl)-1,3,4-oxa-diazol-2-amine hemi-hydro-chloride monohydrate.
Authors of publication	Gautam, Ram N.; Sonkar, Sankatha P.; Yadav, Shailendra; Nath, Paras; Bharty, Manoj K.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 4
Pages of publication	351 - 354
a	20.5406 ± 0.0009 Å
b	13.7457 ± 0.0005 Å
c	10.565 ± 0.0003 Å
α	90°
β	107.006 ± 0.004°
γ	90°
Cell volume	2852.54 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
291729 (current)	2024-05-06	cif/ Updating files of 2023048 Original log message: Adding full bibliography for 2023048.cif.	2023048.cif
290476	2024-03-13	cif/ Adding structures of 2023048 via cif-deposit CGI script.	2023048.cif