Crystallography Open Database

Information card for entry 4023865

Preview

Structure parameters

Chemical name	6-(3-fluoro-4-methoxyphenyl)-9-isopropyl-2,8-bis(4-methoxyphenyl)-9H-purine
Formula	C29 H27 F N4 O3
Calculated formula	C29 H27 F N4 O3
SMILES	Fc1c(OC)ccc(c2nc(nc3n(c(nc23)c2ccc(OC)cc2)C(C)C)c2ccc(OC)cc2)c1
Title of publication	Synthesis of 6,8,9-Tri- and 2,6,8,9-Tetrasubstituted Purines by a Combination of the Suzuki Cross-coupling, N-Arylation, and Direct C-H Arylation Reactions
Authors of publication	Igor Čerňa; Radek Pohl; Blanka Klepetářová; Michal Hocek
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	9048 - 9054
a	7.1004 ± 0.0001 Å
b	17.4319 ± 0.0002 Å
c	19.7015 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2438.52 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for all reflections	0.043
Weighted residual factors for significantly intense reflections	0.036
Weighted residual factors for all reflections included in the refinement	0.036
Goodness-of-fit parameter for all reflections included in the refinement	1.0768
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4023865.html