Crystallography Open Database

Information card for entry 7210433

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Structure parameters

Formula	C23 H19 N5 O2
Calculated formula	C23 H19 N5 O2
SMILES	n1(c(ncc1)c1ccccc1)Cc1cnccc1.c1(ccc(O)cc1)C(=N\O)\C#N
Title of publication	Competing hydrogen-bond donors: phenols vs. cyanooximes
Authors of publication	Aakeröy, Christer B.; Epa, Kanishka N.; Forbes, Safiyyah; Desper, John
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	30
Pages of publication	5946
a	12.1479 ± 0.0008 Å
b	12.4551 ± 0.0009 Å
c	13.6598 ± 0.001 Å
α	90°
β	105.563 ± 0.003°
γ	90°
Cell volume	1991 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0936
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7210433.cif
180435	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/04.	7210433.cif
87623	2013-08-27	cif/ Adding structures of 7210430, 7210431, 7210432, 7210433, 7210434 via cif-deposit CGI script.	7210433.cif