Crystallography Open Database

Information card for entry 7155040

Preview

Coordinates	7155040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 Br N3 O4
Calculated formula	C15 H16 Br N3 O4
SMILES	Brc1c2oc(nc2c(OCc2onc(c2)C)c(CO)c1)N(C)C
Title of publication	The synthesis of a series of adenosine A3 receptor agonists.
Authors of publication	Broadley, Kenneth J.; Burnell, Erica; Davies, Robin H.; Lee, Alan T. L.; Snee, Stephen; Thomas, Eric J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	15
Pages of publication	3765 - 3781
a	27.5444 ± 0.0014 Å
b	4.0773 ± 0.0004 Å
c	26.9996 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3032.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.152
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182783 (current)	2016-05-06	cif/ Updating files of 7155038, 7155039, 7155040 Original log message: Adding full bibliography for 7155038--7155040.cif.	7155040.cif
178324	2016-03-18	cif/ Adding structures of 7155038, 7155039, 7155040 via cif-deposit CGI script.	7155040.cif