Crystallography Open Database

Information card for entry 4035861

Preview

Coordinates	4035861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 I3 N16 Na3 O6
Calculated formula	C28 H36 I3 N16 Na3 O6
SMILES	c1n(C)nc2ncnc(OC)c12.[Na+].[I-].[I-].c1n(C)nc2ncnc(OC)c12.[Na+].O.c1n(C)nc2ncnc(OC)c12.[I-].c1n(C)nc2ncnc(OC)c12.[Na+].O
Title of publication	Solvent-Controlled, Site-Selective N-Alkylation Reactions of Azolo-Fused Ring Heterocycles at N1-, N2-, and N3-Positions, Including Pyrazolo[3,4- d]pyrimidines, Purines, [1,2,3]Triazolo[4,5]pyridines, and Related Deaza-Compounds.
Authors of publication	Bookser, Brett C.; Weinhouse, Michael I.; Burns, Aaron C.; Valiere, Andrew N.; Valdez, Lino J.; Stanczak, Pawel; Na, Jim; Rheingold, Arnold L.; Moore, Curtis E.; Dyck, Brian
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	12
Pages of publication	6334 - 6353
a	16.1345 ± 0.0009 Å
b	17.9552 ± 0.0008 Å
c	13.8025 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3998.6 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0288
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.0547
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
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
227273 (current)	2019-11-11	cif/ Adding structures of 4035861 via cif-deposit CGI script.	4035861.cif