Crystallography Open Database

Information card for entry 7229490

Preview

Coordinates	7229490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 N5 O
Calculated formula	C12 H11 N5 O
SMILES	O(c1ccc(c2nc3ncnc(n3c2)N)cc1)C
Title of publication	A multicomponent reaction of 2-aminoimidazoles: microwave-assisted synthesis of novel 5-aza-7-deaza-adenines
Authors of publication	Lim, Felicia Phei Lin; Low, Szy Teng; Ho, Elvina Lee King; Halcovitch, Nathan R.; Tiekink, Edward R. T.; Dolzhenko, Anton V.
Journal of publication	RSC Advances
Year of publication	2017
Journal volume	7
Journal issue	81
Pages of publication	51062
a	6.9778 ± 0.0001 Å
b	12.4862 ± 0.0002 Å
c	12.6501 ± 0.0002 Å
α	90°
β	93.808 ± 0.002°
γ	90°
Cell volume	1099.72 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0453
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
202542 (current)	2017-11-03	cif/ Adding structures of 7229490 via cif-deposit CGI script.	7229490.cif