Crystallography Open Database

Information card for entry 8107177

Preview

Coordinates	8107177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 F N3 O2
Calculated formula	C21 H16 F N3 O2
SMILES	Fc1ccc(N/C(=C2\C(=O)N(N=C2C)c2ccccc2)c2occc2)cc1
Title of publication	Crystal structure of (Z)-4-(((4-fluorophenyl)amino)(furan-2-yl)methylene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
Authors of publication	Wu, Qiong; Zhang, Li; Gao, Jun-Jie; Yang, Liu; Zhang, Heng-Qiang; Fan, Li-Li; Zhang, Ya-Zhai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	4
Pages of publication	647 - 649
a	8.7335 ± 0.0018 Å
b	9.967 ± 0.002 Å
c	11.968 ± 0.003 Å
α	70.677 ± 0.004°
β	86.259 ± 0.004°
γ	65.759 ± 0.004°
Cell volume	893.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.1677
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
283679 (current)	2023-05-11	cif/ Adding structures of 8107177 via cif-deposit CGI script.	8107177.cif