Crystallography Open Database

Information card for entry 4128357

Preview

Coordinates	4128357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 F N3
Calculated formula	C17 H14 F N3
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	9.757 ± 0.0002 Å
b	11.3567 ± 0.0002 Å
c	13.6657 ± 0.0002 Å
α	82.028 ± 0.001°
β	80.377 ± 0.001°
γ	72.198 ± 0.001°
Cell volume	1415.27 ± 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	0.0448
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
221480 (current)	2019-11-03	cif/ Adding structures of 4128357 via cif-deposit CGI script.	4128357.cif