Crystallography Open Database

Information card for entry 4128356

Preview

Coordinates	4128356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 F N4
Calculated formula	C14 H11 F N4
SMILES	c1(ccccc1)C#CC(=N\Nc1ncc(cn1)F)/C
Title of publication	Activating Pyrimidines by Pre-distortion for the General Synthesis of 7-Aza-indazoles from 2-Hydrazonylpyrimidines via Intramolecular Diels-Alder Reactions.
Authors of publication	Le Fouler, Vincent; Chen, Yu; Gandon, Vincent; Bizet, Vincent; Salomé, Christophe; Fessard, Thomas; Liu, Fang; Houk, K. N.; Blanchard, Nicolas
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	40
Pages of publication	15901 - 15909
a	12.2141 ± 0.0006 Å
b	11.1208 ± 0.0006 Å
c	9.4452 ± 0.0003 Å
α	90°
β	105.823 ± 0.003°
γ	90°
Cell volume	1234.33 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1213
Residual factor for significantly intense reflections	0.1006
Weighted residual factors for significantly intense reflections	0.2062
Weighted residual factors for all reflections included in the refinement	0.2221
Goodness-of-fit parameter for all reflections included in the refinement	1.448
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
221479 (current)	2019-11-03	cif/ Adding structures of 4128356 via cif-deposit CGI script.	4128356.cif