Crystallography Open Database

Information card for entry 4035864

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Coordinates	4035864.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H8 N4 O
Calculated formula	C7 H8 N4 O
SMILES	O(c1ncnc2nn(cc12)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	9.381 ± 0.007 Å
b	12.286 ± 0.008 Å
c	6.591 ± 0.005 Å
α	90°
β	93.71 ± 0.03°
γ	90°
Cell volume	758.1 ± 0.9 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1309
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	0.919
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
227276 (current)	2019-11-11	cif/ Adding structures of 4035864 via cif-deposit CGI script.	4035864.cif