Crystallography Open Database

Information card for entry 4501285

Preview

Coordinates	4501285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H27 N15 O10
Calculated formula	C23 H27 N15 O10
SMILES	O.O.OC(=O)/C=C\C(=O)[O-].Nc1[nH]cnc2[nH+]cnc12.n1c2ncnc(N)c2[nH]c1.[nH]1c(N)c2nc[nH+]c2nc1.C(=O)(/C=C\C(=O)[O-])O
Title of publication	Supramolecular Structures and Tautomerism of Carboxylate Salts of Adenine and Pharmaceutically RelevantN6-Substituted Adenine
Authors of publication	McHugh, Charlene; Erxleben, Andrea
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	11
Pages of publication	5096
a	13.8273 ± 0.0009 Å
b	16.7538 ± 0.0009 Å
c	13.0832 ± 0.0009 Å
α	90°
β	100.822 ± 0.006°
γ	90°
Cell volume	2976.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1457
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	0.901
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
179543 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/12.	4501285.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501285.cif
34835	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501283, 4501284, 4501285 via cif-deposit CGI script.	4501285.cif