Crystallography Open Database

Information card for entry 4035867

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Coordinates	4035867.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H8 N4 O
Calculated formula	C7 H8 N4 O
SMILES	O(c1ncnc2n(ncc12)C)C
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	3.8226 ± 0.0005 Å
b	7.1075 ± 0.0012 Å
c	27.806 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	755.46 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.043
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
227279 (current)	2019-11-11	cif/ Adding structures of 4035867 via cif-deposit CGI script.	4035867.cif