Crystallography Open Database

Information card for entry 1557302

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Structure parameters

Chemical name	5-Methyl-4-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
Formula	C20 H18 N4 O2
Calculated formula	C20 H18 N4 O2
SMILES	O=C1N(NC(=C1C1C(=O)N(NC=1C)c1ccccc1)C)c1ccccc1
Title of publication	5-Methyl-4-(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
Authors of publication	Powell, Gregory L.; Rix, Brad A.
Journal of publication	IUCrData
Year of publication	2020
Journal volume	5
Journal issue	2
Pages of publication	x200121
a	8.7438 ± 0.0001 Å
b	18.7561 ± 0.0002 Å
c	20.8005 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3411.27 ± 0.06 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
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	0.0455
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557302.cif 1557302.hkl
248070	2020-02-12	cif/ hkl/ Adding structures of 1557302 via cif-deposit CGI script.	1557302.cif 1557302.hkl