Crystallography Open Database

Information card for entry 1560235

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Structure parameters

Chemical name	1-[5-(3,5-Dimethoxyphenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone
Formula	C20 H22 N2 O4
Calculated formula	C20 H22 N2 O4
SMILES	c1(c(cccc1)C1=NN(C(C1)c1cc(cc(c1)OC)OC)C(=O)C)OC
Title of publication	1-[5-(3,5-Dimethoxyphenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone
Authors of publication	Yoo, Miri; Koh, Dongsoo
Journal of publication	IUCrData
Year of publication	2021
Journal volume	6
Journal issue	1
Pages of publication	x210096
a	8.7181 ± 0.0002 Å
b	10.723 ± 0.0003 Å
c	11.2096 ± 0.0003 Å
α	113.035 ± 0.001°
β	91.4395 ± 0.0012°
γ	107.402 ± 0.0011°
Cell volume	908.09 ± 0.04 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0708
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1258
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	Yes

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