Crystallography Open Database

Information card for entry 4026531

Preview

Coordinates	4026531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 N7 O2
Calculated formula	C25 H19 N7 O2
SMILES	C(=O)(Nc1ccc2ccc(nc2n1)C)c1nc(C(=O)Nc2ccc3ccc(nc3n2)C)ccc1
Title of publication	Synthetic Hosts for Molecular Recognition of Ureas
Authors of publication	Dolores Santa María; M. Ángeles Farrán; M. Ángeles García; Elena Pinilla; M. Rosario Torres; José Elguero; Rosa M. Claramunt
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	6780 - 6788
a	10.5942 ± 0.001 Å
b	19.501 ± 0.0018 Å
c	11.6473 ± 0.001 Å
α	90°
β	111.836 ± 0.002°
γ	90°
Cell volume	2233.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1018
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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