Crystallography Open Database

Information card for entry 2023094

2023093 << 2023094 >> 2023095

Preview

Coordinates	2023094.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>E</i>)-<i>N</i>-(4-Bromophenyl)-2-cyano-3-[3-(2-methylpropyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-enamide
Formula	C23 H21 Br N4 O
Calculated formula	C23 H21 Br N4 O
Title of publication	Crystal structure of (E)-N-(4-bromophenyl)-2-cyano-3-[3-(2-methylpropyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enamide
Authors of publication	Abu-Zaied, Mamdouh A.; Mohamed-Ezzat, Reham A.; Elgemeie, Galal H.; Jones, Peter G.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	5
a	9.226 ± 0.0006 Å
b	12.7703 ± 0.0009 Å
c	18.6607 ± 0.0013 Å
α	109.79 ± 0.006°
β	96.72 ± 0.006°
γ	90.657 ± 0.006°
Cell volume	2051.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291380 (current)	2024-04-27	cif/ Adding structures of 2023094 via cif-deposit CGI script.	2023094.cif