Crystallography Open Database

Information card for entry 1543398

Preview

Coordinates	1543398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N3 O
Calculated formula	C16 H13 N3 O
SMILES	O=C(Nc1c2c(nnc1c1ccccc1)cccc2)C
Title of publication	BF3-Etherate-Promoted Cascade Reaction of 2-Alkynylanilines with Nitriles: One-Pot Assembly of 4-Amido-Cinnolines.
Authors of publication	Senadi, Gopal Chandru; Gore, Babasaheb Sopan; Hu, Wan-Ping; Wang, Jeh-Jeng
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	12
Pages of publication	2890 - 2893
a	19.0121 ± 0.0008 Å
b	4.9106 ± 0.0002 Å
c	14.288 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1333.94 ± 0.1 Å³
Cell temperature	302 ± 2 K
Ambient diffraction temperature	302 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
184965 (current)	2016-08-05	cif/ Updating files of 1543398 Original log message: Adding full bibliography for 1543398.cif.	1543398.cif
183323	2016-06-11	cif/ Adding structures of 1543398 via cif-deposit CGI script.	1543398.cif