Crystallography Open Database

Information card for entry 8106332

Preview

Coordinates	8106332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 Cl N3 O2
Calculated formula	C21 H16 Cl N3 O2
SMILES	c1(ccc(cc1)Cl)N1C(=O)/C(C(=N1)C)=C(\Nc1ccccc1)c1ccco1
Title of publication	Crystal structure of (Z)-2-(4-chlorophenyl)-4-(furan-2-yl(phenylamino)methylene)-5-methyl-2,4-dihydro-3H-pyrazol-3-one, C21H16ClN3O2
Authors of publication	Zhang, Heng-Qiang; Wu, Qiong; Jin, Tong-Yin; Li, Ying-Ying; Chen, Hong-Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	5
Pages of publication	883 - 884
a	19.0523 ± 0.0019 Å
b	9.3818 ± 0.0008 Å
c	21.0602 ± 0.0017 Å
α	90°
β	107.303 ± 0.01°
γ	90°
Cell volume	3594 ± 0.6 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
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	0.1219
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1655
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
279724 (current)	2022-12-06	cif/ Adding structures of 8106332 via cif-deposit CGI script.	8106332.cif