Crystallography Open Database

Information card for entry 4103576

Preview

Coordinates	4103576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13.5 H15 N7 O2.5
Calculated formula	C13.5 H15 N7 O2.5
Title of publication	Chemoselective Multicomponent One-Pot Assembly of Purine Precursors in Water
Authors of publication	Matthew W. Powner; John D. Sutherland; Jack W. Szostak
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	16677 - 16688
a	4.853 ± 0.0003 Å
b	9.2338 ± 0.0006 Å
c	16.2177 ± 0.0011 Å
α	78.939 ± 0.003°
β	84.916 ± 0.004°
γ	81.822 ± 0.004°
Cell volume	704.58 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4103576.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103576.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103576.cif
26564	2011-09-22	../uploads/cif-deposit/cod/cif Adding structures of 4103576 via cif-deposit CGI script.	4103576.cif