Crystallography Open Database

Information card for entry 8107611

Preview

Coordinates	8107611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 Cl N2 O2
Calculated formula	C17 H13 Cl N2 O2
SMILES	c1(ccc(cc1)Cl)n1c(c(c(C)n1)C(=O)c1ccccc1)O
Title of publication	Crystal structure of 1-(4–chlorophenyl)-4-benzoyl-3-methyl-1H-pyrazol-5-ol, C17H13ClN2O2
Authors of publication	Xu, Li-Ying; Chen, Chen-chen; Chen, Meng-Qi; Chang, Yue; Sang, Rui-ge; Zhang, Heng-Qiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	5
Pages of publication	959 - 961
a	5.3601 ± 0.0004 Å
b	10.6233 ± 0.0007 Å
c	25.2155 ± 0.0016 Å
α	90°
β	92.92 ± 0.005°
γ	90°
Cell volume	1433.96 ± 0.17 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
286914 (current)	2023-10-12	cif/ Adding structures of 8107611 via cif-deposit CGI script.	8107611.cif