Crystallography Open Database

Information card for entry 4106828

Preview

Structure parameters

Formula	C14 H18 N4 O5 S
Calculated formula	C14 H18 N4 O5 S
SMILES	s1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc([nH]c(=O)c2c1)/N=C/N(C)C
Title of publication	Emissive RNA Alphabet
Authors of publication	Dongwon Shin; Renatus W. Sinkeldam; Yitzhak Tor
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	14912 - 14915
a	4.9662 ± 0.0003 Å
b	17.4493 ± 0.0009 Å
c	17.4476 ± 0.0012 Å
α	90°
β	97.765 ± 0.005°
γ	90°
Cell volume	1498.09 ± 0.16 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106828.cif
178814	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/68.	4106828.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106828.cif
53640	2012-04-20	cif/ Adding structures of 4106828 via cif-deposit CGI script.	4106828.cif