Crystallography Open Database

Information card for entry 7245474

Preview

Coordinates	7245474.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	benzimidazole
Chemical name	(4-hydroxy-4-(trifluoromethyl)-1,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidin-3-yl)(p-tolyl)methanone
Formula	C19 H14 F3 N3 O2
Calculated formula	C19 H14 F3 N3 O2
SMILES	FC(F)(F)C1(O)n2c3ccccc3nc2NC=C1C(=O)c1ccc(C)cc1
Title of publication	Uncovering the origins of supramolecular similarity in a series of benzimidazole structures
Authors of publication	Orlando, Tainára; Lopes, Leandro C.; Neumann, Darlon A. M.; Andrade, Valquiria P.; Mittersteiner, Mateus; Rocha, Cláudia Q.; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Marcos A. P.; Salbego, Paulo R. S.
Journal of publication	CrystEngComm
Year of publication	2022
a	6.0391 ± 0.0002 Å
b	15.7043 ± 0.0006 Å
c	17.1155 ± 0.0006 Å
α	90°
β	91.874 ± 0.001°
γ	90°
Cell volume	1622.36 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0502
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.0562
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
277778 (current)	2022-09-13	cif/ Adding structures of 7245471, 7245472, 7245473, 7245474 via cif-deposit CGI script.	7245474.cif