Crystallography Open Database

Information card for entry 2205033

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Structure parameters

Chemical name	3-{[(1Z)-(3-Methyl-5-oxo-1-phenyl-1,5-dihydropyrazol-4- ylidene)(phenyl)methyl]amino}propionic acid
Formula	C20 H19 N3 O3
Calculated formula	C20 H19 N3 O3
SMILES	N(/C(=C1\C(=O)N(N=C1C)c1ccccc1)c1ccccc1)CCC(=O)O
Title of publication	3-{[(1<i>Z</i>)-(3-Methyl-5-oxo-1-phenyl-1,5-dihydropyrazol-4-ylidene)(phenyl)methyl]amino}propionic acid
Authors of publication	Hai-Zhen Xu; Xin Zhang; Gui-Sheng Yu
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	2
Pages of publication	o456 - o458
a	22.779 ± 0.003 Å
b	11.7073 ± 0.0012 Å
c	16.8032 ± 0.0016 Å
α	90°
β	124.978 ± 0.006°
γ	90°
Cell volume	3671.7 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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