Crystallography Open Database

Information card for entry 4106829

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Structure parameters

Formula	C11 H15 N3 O6 S
Calculated formula	C11 H15 N3 O6 S
SMILES	s1cc2c(nc(=O)n([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)CO)c2c1)N.O
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	6.9963 ± 0.0005 Å
b	10.6835 ± 0.0007 Å
c	16.5458 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1236.72 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 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.	4106829.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.	4106829.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106829.cif
53641	2012-04-20	cif/ Adding structures of 4106829 via cif-deposit CGI script.	4106829.cif