Crystallography Open Database

Information card for entry 2242815

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Structure parameters

Chemical name	<i>N</i>-{2-[(<i>E</i>)-(4-Methylbenzylidene)amino]phenyl}-2-(5-methyl-1-<i>H</i>-pyrazol-3-yl)acetamide hemihydrate
Formula	C20 H21 N4 O1.5
Calculated formula	C20 H21 N4 O1.5
SMILES	O=C(Nc1ccccc1/N=C/c1ccc(cc1)C)Cc1n[nH]c(C)c1.O
Title of publication	Crystal structure and Hirshfeld surface analysis of <i>N</i>-{2-[(<i>E</i>)-(4-methylbenzylidene)amino]phenyl}-2-(5-methyl-1-<i>H</i>-pyrazol-3-yl)acetamide hemihydrate
Authors of publication	Chkirate, Karim; Kansiz, Sevgi; Karrouchi, Khalid; Mague, Joel T.; Dege, Necmi; Essassi, El Mokhtar
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	2
Pages of publication	154 - 158
a	11.546 ± 0.003 Å
b	12.564 ± 0.003 Å
c	13.172 ± 0.003 Å
α	101.991 ± 0.003°
β	97.535 ± 0.003°
γ	99.847 ± 0.003°
Cell volume	1813.8 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0749
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
213113 (current)	2019-01-16	cif/ hkl/ Adding structures of 2242815 via cif-deposit CGI script.	2242815.cif 2242815.hkl