Crystallography Open Database

Information card for entry 4035858

Preview

Coordinates	4035858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H44 I2 N16 Na2 O10
Calculated formula	C28 H44 I2 N16 Na2 O10
SMILES	[Na]123([OH2][Na]([OH2]1)([n]1cnc(OC)c4cn([n]2c14)C)([OH2])([OH2])[n]1n(cc2c(OC)nc[n]3c12)C)([OH2])[OH2].O(c1ncnc2nn(cc12)C)C.[I-].O(c1ncnc2nn(cc12)C)C.[I-]
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	27.7776 ± 0.0014 Å
b	44.788 ± 0.003 Å
c	6.8825 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	8562.5 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0556
Weighted residual factors for all reflections included in the refinement	0.0611
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
227270 (current)	2019-11-11	cif/ Adding structures of 4035858 via cif-deposit CGI script.	4035858.cif