Crystallography Open Database

Information card for entry 8106534

Preview

Coordinates	8106534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 N2 O2
Calculated formula	C19 H18 N2 O2
SMILES	c1(ccccc1)c1cc(C(=O)OCC)nn1Cc1ccccc1
Title of publication	Crystal structure of ethyl 1-benzyl-5-phenyl-1H-pyrazole-3-carboxylate, C19H18N2O2
Authors of publication	Xu, Wen-Chang; You, Jin-Zong; Feng, Qi; Zhang, Yi-Ping; Ni, Wan-Min; Huang, Xu-Wen; Li, Tang-Qi; Tong, Sheng-Yue; Qi, De-Qiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	353 - 355
a	9.8324 ± 0.0019 Å
b	10.59 ± 0.002 Å
c	17.794 ± 0.003 Å
α	77.08 ± 0.003°
β	81.72 ± 0.004°
γ	64.958 ± 0.003°
Cell volume	1633.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1136
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1625
Weighted residual factors for all reflections included in the refinement	0.1964
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	No

Version history

Revision	Date	Message	Files
280510 (current)	2023-01-23	cif/ Adding structures of 8106534 via cif-deposit CGI script.	8106534.cif