Crystallography Open Database

Information card for entry 4035716

Preview

Structure parameters

Formula	C15 H11 F N4 O
Calculated formula	C15 H11 F N4 O
SMILES	c1(cccc2c1nc(c1c2[nH]nn1)c1ccccc1)F.O
Title of publication	Copper-Catalyzed Multicomponent Domino Reaction of 2-Bromobenzaldehydes, Aryl Methyl Ketones, and Sodium Azide: Access to 1 H-[1,2,3]Triazolo[4,5- c]quinoline Derivatives.
Authors of publication	Xu, Cheng; Jiang, Shi-Fen; Wu, Yan-Dong; Jia, Feng-Cheng; Wu, An-Xin
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	23
Pages of publication	14802 - 14810
a	7.524 ± 0.006 Å
b	8.604 ± 0.007 Å
c	10.117 ± 0.009 Å
α	78.717 ± 0.013°
β	80.118 ± 0.013°
γ	84.188 ± 0.013°
Cell volume	631.2 ± 0.9 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	0.0849
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.181
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4035716.cif
227164	2019-11-11	cif/ Adding structures of 4035716 via cif-deposit CGI script.	4035716.cif