Crystallography Open Database

Information card for entry 2023249

2023248 << 2023249 >> 2023250

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Coordinates	2023249.cif
Original IUCr paper	HTML

Structure parameters

Common name	3-Methyl-1-(2-thiocyanatoacetyl)-2,6-bis(4-methylphenyl)piperidin-4-one
Chemical name	1-[2-(Cyanosulfanyl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one
Formula	C23 H24 N2 O2 S
Calculated formula	C23 H24 N2 O2 S
Title of publication	Crystal structure, Hirshfeld surface analysis, DFT optimized molecular structure and the molecular docking studies of 1-[2-(cyanosulfanyl)acetyl]-3-methyl-2,6-bis(4-methylphenyl)piperidin-4-one
Authors of publication	Karthiga, A. R.; Divyabharathi, S.; Shalo, R. Reshwen; Rajeswari, K.; Vidhyasagar, T.; Selvanayagam, S.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	10
a	9.3404 ± 0.0006 Å
b	13.1888 ± 0.0009 Å
c	17.4549 ± 0.0011 Å
α	79.515 ± 0.002°
β	87.981 ± 0.002°
γ	88.516 ± 0.002°
Cell volume	2112.6 ± 0.2 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 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	0.1594
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for significantly intense reflections	0.1859
Weighted residual factors for all reflections included in the refinement	0.2423
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
294735 (current)	2024-09-13	cif/ Adding structures of 2023249 via cif-deposit CGI script.	2023249.cif