Crystallography Open Database

Information card for entry 7154993

Preview

Coordinates	7154993.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	amit
Formula	C15 H15 I N4
Calculated formula	C15 H15 I N4
SMILES	Ic1c(c2c3ncn(CCCC)c3ncn2)cccc1
Title of publication	Cobalt(iii)-catalyzed C-H halogenation of 6-arylpurines: facile entry into arylated, sulfenylated and alkoxylated 6-arylpurines.
Authors of publication	Pawar, Amit B.; Lade, Dhanaji M.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	12
Pages of publication	3275 - 3283
a	7.5445 ± 0.0007 Å
b	14.1434 ± 0.0015 Å
c	14.8389 ± 0.0015 Å
α	90°
β	100.417 ± 0.004°
γ	90°
Cell volume	1557.3 ± 0.3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
181785 (current)	2016-04-05	cif/ Updating files of 7154993 Original log message: Adding full bibliography for 7154993.cif.	7154993.cif
176927	2016-02-25	cif/ Adding structures of 7154993 via cif-deposit CGI script.	7154993.cif