Crystallography Open Database

Information card for entry 4128355

Preview

Coordinates	4128355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 F N3
Calculated formula	C13 H10 F N3
SMILES	c1(ccccc1)c1c(cnc2c1c(C)n[nH]2)F
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	10.1762 ± 0.0001 Å
b	13.3486 ± 0.0002 Å
c	14.3784 ± 0.0002 Å
α	65.334 ± 0.001°
β	71.413 ± 0.001°
γ	77.355 ± 0.001°
Cell volume	1673.96 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0452
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
221478 (current)	2019-11-03	cif/ Adding structures of 4128355 via cif-deposit CGI script.	4128355.cif