Crystallography Open Database

Information card for entry 4035862

Preview

Coordinates	4035862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H5 Cl N4
Calculated formula	C6 H5 Cl N4
SMILES	Clc1nccc2n(nnc12)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	8.176 ± 0.003 Å
b	12.399 ± 0.004 Å
c	7.156 ± 0.002 Å
α	90°
β	95.259 ± 0.009°
γ	90°
Cell volume	722.4 ± 0.4 Å³
Cell temperature	100 ± 2 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	0.0657
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.164
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
227274 (current)	2019-11-11	cif/ Adding structures of 4035862 via cif-deposit CGI script.	4035862.cif