Crystallography Open Database

Information card for entry 4128354

Preview

Coordinates	4128354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 F N4 O2
Calculated formula	C22 H25 F N4 O2
SMILES	c1c(c(c2c(C3CCN(CC3)C(=O)OC(C)(C)C)n[nH]c2n1)c1ccccc1)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	8.0215 ± 0.0003 Å
b	10.3318 ± 0.0004 Å
c	12.9525 ± 0.0005 Å
α	73.191 ± 0.001°
β	89.769 ± 0.001°
γ	75.301 ± 0.001°
Cell volume	991.17 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1409
Residual factor for significantly intense reflections	0.0962
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.245
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
221477 (current)	2019-11-03	cif/ Adding structures of 4128354 via cif-deposit CGI script.	4128354.cif