Crystallography Open Database

Information card for entry 4128353

Preview

Coordinates	4128353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 F N3
Calculated formula	C23 H18 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	16.7047 ± 0.0006 Å
b	14.256 ± 0.0006 Å
c	17.8359 ± 0.0006 Å
α	90°
β	122.014 ± 0.003°
γ	90°
Cell volume	3601.5 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0603
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
221476 (current)	2019-11-03	cif/ Adding structures of 4128353 via cif-deposit CGI script.	4128353.cif