Crystallography Open Database

Information card for entry 2022231

2022230 << 2022231 >> 2022232

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Structure parameters

Chemical name	(E)-3-benzoyl-2-methyl-4-(3-methylstyryl)quinoline
Formula	C26 H21 N O
Calculated formula	C26 H21 N O
SMILES	n1c(c(c(c2ccccc12)/C=C/c1cc(ccc1)C)C(=O)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	13.273 ± 0.0016 Å
b	14.8012 ± 0.0016 Å
c	20.137 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3956 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.144
Residual factor for significantly intense reflections	0.1172
Weighted residual factors for significantly intense reflections	0.1909
Weighted residual factors for all reflections included in the refinement	0.2005
Goodness-of-fit parameter for all reflections included in the refinement	1.303
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.	2022231.cif
255314	2020-08-14	cif/ hkl/ Adding structures of 2022231, 2022232 via cif-deposit CGI script.	2022231.cif