Crystallography Open Database

Information card for entry 2022762

2022761 << 2022762 >> 2022763

Preview

Coordinates	2022762.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(<i>E</i>)-4-[(4-Fluorobenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
Formula	C18 H16 F N3 O
Calculated formula	C18 H16 F N3 O
Title of publication	Syntheses, crystal structures, Hirshfeld surface analyses and energy frameworks of two 4-amino-anti-pyrine Schiff base compounds: (<i>E</i>)-4-{[4-(di-ethyl-amino)-benzyl-idene]amino}-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one and (<i>E</i>)-4-[(4-fluoro-benzyl-idene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one.
Authors of publication	Shankar, M. G.; Kumaravel, R.; Subashini, A.; Ramamurthi, K.; Kučeráková, Monika; Dušek, Michal; Stoeckli-Evans, Helen
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2023
Journal volume	79
Journal issue	Pt 6
Pages of publication	538 - 544
a	6.7886 ± 0.0013 Å
b	16.6007 ± 0.0003 Å
c	26.9563 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3037.9 ± 0.6 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.