Crystallography Open Database

Information card for entry 8106641

Preview

Coordinates	8106641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N2 O5
Calculated formula	C22 H22 N2 O5
SMILES	O(c1ccc(cc1)C(=O)Cn1nc(cc1C(=O)OCC)c1ccc(OC)cc1)C
Title of publication	Crystal structure of ethyl 3-(4-methoxyphenyl)-1-(2-(4-methoxyphenyl)-2-oxoethyl)-1H-pyrazole-5-carboxylate, C22H22N2O5
Authors of publication	Zhou, Jinhui; Zheng, Liangwen; Liu, Jing; Guo, Yongen; Ding, Lin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	4
Pages of publication	679 - 680
a	7.592 ± 0.002 Å
b	9.835 ± 0.003 Å
c	13.579 ± 0.004 Å
α	86.6 ± 0.003°
β	83.755 ± 0.003°
γ	89.549 ± 0.003°
Cell volume	1006.1 ± 0.5 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 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	0.0586
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
280705 (current)	2023-01-31	cif/ Adding structures of 8106641 via cif-deposit CGI script.	8106641.cif