Crystallography Open Database

Information card for entry 4035865

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Coordinates	4035865.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H5 Cl N4
Calculated formula	C6 H5 Cl N4
SMILES	Clc1ccnc2n(C)nnc12
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	3.816 ± 0.01 Å
b	13.38 ± 0.03 Å
c	14.05 ± 0.03 Å
α	90°
β	96.91 ± 0.04°
γ	90°
Cell volume	712 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0362
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0653
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
227277 (current)	2019-11-11	cif/ Adding structures of 4035865 via cif-deposit CGI script.	4035865.cif