Crystallography Open Database

Information card for entry 2021122

2021121 << 2021122 >> 2021123

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Structure parameters

Chemical name	(5<i>E</i>)-3-(4-<i>tert</i>-Butylbenzylidene)-5-(4-fluorobenzylidene)-1-methylpiperidin-4-one
Formula	C24 H26 F N O
Calculated formula	C24 H26 F N O
Title of publication	Novel asymmetric 3,5-bis(arylidene)piperidin-4-one derivatives: synthesis, crystal structures and cytotoxicity
Authors of publication	Yao, Binrong; Li, Ning; Wang, Chunhua; Hou, Guige; Meng, Qingguo; Yan, Ke
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	6
a	13.4219 ± 0.0004 Å
b	8.3679 ± 0.0003 Å
c	18.5974 ± 0.0007 Å
α	90°
β	98.348 ± 0.003°
γ	90°
Cell volume	2066.6 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0716
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1531
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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.	2021122.cif 2021122.hkl
207689	2018-05-08	cif/ hkl/ Adding structures of 2021122, 2021123, 2021124 via cif-deposit CGI script.	2021122.cif 2021122.hkl