Crystallography Open Database

Information card for entry 7216893

Preview

Coordinates	7216893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N6 O
Calculated formula	C14 H14 N6 O
SMILES	c1nc2c(ncnc2c(n1C)=N)Nc1ccc(cc1)OC
Title of publication	Facile synthesis of 6-cyano-9-substituted-9H-purines and their ring expansion to 8-(arylamino)-4-imino-3-methylpyrimidino[5,4-d]pyrimidines
Authors of publication	Al-Azmi, Amal; Booth, Brian L.; Carpenter, Robert A.; Carvalho, Alice; Marrelec, Elodie; Pritchard, Robin G.; ProenÃ§a, M. Fernanda J. R. P.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2001
Journal issue	20
Pages of publication	2532
a	30.542 ± 0.009 Å
b	12.114 ± 0.002 Å
c	7.3571 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2722 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1572
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1703
Goodness-of-fit parameter for all reflections included in the refinement	0.956
Diffraction radiation probe	x-ray
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
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7216893.cif
180499	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/68.	7216893.cif
118546	2014-06-30	cif/ Adding structures of 7216893 via cif-deposit CGI script.	7216893.cif