Crystallography Open Database

Information card for entry 2022232

2022231 << 2022232 >> 2022233

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Structure parameters

Chemical name	(E)-1-(2-Methyl-4-((E)-4-methylstyryl)quinolin-3-yl)-3- phenyl-prop-2-en-1-one
Formula	C28 H23 N O
Calculated formula	C28 H23 N O
SMILES	n1c(c(c(c2ccccc12)/C=C/c1ccc(cc1)C)C(=O)/C=C/c1ccccc1)C
Title of publication	4-Styrylquinolines from cyclocondensation reactions between (2-aminophenyl)chalcones and 1,3-diketones: crystal structures and regiochemistry
Authors of publication	Rodríguez, Diego; Guerrero, Sergio Andrés; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	9
a	10.8168 ± 0.0006 Å
b	17.3361 ± 0.001 Å
c	12.8892 ± 0.0006 Å
α	90°
β	114.132 ± 0.002°
γ	90°
Cell volume	2205.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2022232.cif
255314	2020-08-14	cif/ hkl/ Adding structures of 2022231, 2022232 via cif-deposit CGI script.	2022232.cif