Crystallography Open Database

Information card for entry 7224694

Preview

Coordinates	7224694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H17 N3 O3
Calculated formula	C24 H17 N3 O3
SMILES	O=n1onc(c1c1nc2c(c3c1CCCC3)C(=O)c1ccccc21)c1ccccc1
Title of publication	Design of hybrid heterocyclic systems with furoxanylpyridine core via tandem hetero-Diels‒Alder/retro-Diels‒Alder reactions of (1,2,4-triazin-3-yl)furoxans
Authors of publication	Fershtat, Leonid; Larin, Alexander; Epishina, Margarita; Ovchinnikov, Igor; Kulikov, Alexander; Ananyev, Ivan V.; Makhova, Nina
Journal of publication	RSC Adv.
Year of publication	2016
a	7.3636 ± 0.0001 Å
b	11.5643 ± 0.0002 Å
c	12.4114 ± 0.0002 Å
α	63.403 ± 0.001°
β	86.766 ± 0.001°
γ	78.916 ± 0.001°
Cell volume	926.89 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179295 (current)	2016-03-23	cif/ Adding structures of 7224694 via cif-deposit CGI script.	7224694.cif