Crystallography Open Database

Information card for entry 2244092

Preview

Coordinates	2244092.cif
Structure factors	2244092.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	3-Benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile
Formula	C32 H28 N2 O4
Calculated formula	C32 H28 N2 O4
SMILES	O=C([C@@H]([C@H]1C([C@](O)([C@@H]([C@H](C1)c1ccccc1)C(=O)c1ccccc1)C)(C#N)C#N)C(=O)c1ccccc1)C.O=C([C@H]([C@@H]1C([C@@](O)([C@H]([C@@H](C1)c1ccccc1)C(=O)c1ccccc1)C)(C#N)C#N)C(=O)c1ccccc1)C
Title of publication	Crystal structure and Hirshfeld surface analysis of 3-benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile
Authors of publication	Naghiyev, Farid N.; Khrustalev, Victor N.; Dobrokhotova, Ekaterina V.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	6
a	13.9798 ± 0.0003 Å
b	11.8411 ± 0.0002 Å
c	15.7406 ± 0.0003 Å
α	90°
β	91.901 ± 0.002°
γ	90°
Cell volume	2604.21 ± 0.09 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1858
Weighted residual factors for all reflections included in the refinement	0.1866
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
275429 (current)	2022-05-14	cif/ hkl/ Adding structures of 2244092 via cif-deposit CGI script.	2244092.cif 2244092.hkl