Crystallography Open Database

Information card for entry 7239877

Preview

Coordinates	7239877.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(NZ)-N-[(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)methylidene]-N- oxidoanilinium
Formula	C22 H17 N3 O
Calculated formula	C22 H17 N3 O
Title of publication	Diastereoselective synthesis of atropisomeric pyrazolyl pyrrolo[3,4-d]isoxazolidines via pyrazolyl nitrone cycloaddition to facially divergent maleimides: intensive NMR and DFT studies
Authors of publication	Said, Awad I.; El-Emary, Talaat I.
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	2
Pages of publication	845 - 850
a	9.1084 ± 0.0008 Å
b	10.8314 ± 0.0009 Å
c	17.2226 ± 0.0014 Å
α	90°
β	94.06 ± 0.003°
γ	90°
Cell volume	1694.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258050 (current)	2020-10-06	cif/ Updating files of 7239877 Original log message: Adding full bibliography for 7239877.cif.	7239877.cif
247561	2020-02-04	cif/ Adding structures of 7239877 via cif-deposit CGI script.	7239877.cif