Crystallography Open Database

Information card for entry 2243826

Preview

Coordinates	2243826.cif
Structure factors	2243826.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	5,7-Diphenyl-1,2,3,5,6,7-hexahydroimidazo[1,2-<i>a</i>]pyridine-6,6,8-tricarbonitrile methanol monosolvate
Formula	C23 H21 N5 O
Calculated formula	C23 H21 N5 O
SMILES	N12CCNC1=C([C@@H](C([C@@H]2c1ccccc1)(C#N)C#N)c1ccccc1)C#N.OC.N12CCNC1=C([C@H](C([C@H]2c1ccccc1)(C#N)C#N)c1ccccc1)C#N.OC
Title of publication	Crystal structure and Hirshfeld surface analysis of 5,7-diphenyl-1,2,3,5,6,7-hexahydroimidazo[1,2-<i>a</i>]pyridine-6,6,8-tricarbonitrile methanol monosolvate
Authors of publication	Naghiyev, Farid N.; Mammadova, Gunay Z.; Khalilov, Ali N.; Atioğlu, Zeliha; Akkurt, Mehmet; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	6
Pages of publication	600 - 604
a	8.5517 ± 0.001 Å
b	18.781 ± 0.002 Å
c	13.1925 ± 0.0014 Å
α	90°
β	99.757 ± 0.004°
γ	90°
Cell volume	2088.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0534
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
265128 (current)	2021-05-12	cif/ hkl/ Adding structures of 2243826 via cif-deposit CGI script.	2243826.cif 2243826.hkl