Crystallography Open Database

Information card for entry 7215932

Preview

Coordinates	7215932.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 N3 O4
Calculated formula	C20 H15 N3 O4
SMILES	c1(c2ccncc2)ccn(=O)cc1.O=C(C(=C\c1ccc(O)cc1)\C#N)O
Title of publication	Comparison of pyridyl and pyridyl N-oxide groups as acceptor in hydrogen bonding with carboxylic acid
Authors of publication	Saraswatula, Viswanadha G.; Bhat, Mukhtar A.; Gurunathan, Pradeep Kumar; Saha, Binoy K.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	4715
a	13.3286 ± 0.0004 Å
b	10.7445 ± 0.0003 Å
c	12.3344 ± 0.0004 Å
α	90°
β	102.018 ± 0.003°
γ	90°
Cell volume	1727.68 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7215932.html