Crystallography Open Database

Information card for entry 4118528

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Structure parameters

Formula	C9 H14 N6 O3 S
Calculated formula	C9 H14 N6 O3 S
SMILES	S1C(N)=N[C@@H]2n3c(N[C@@H]([C@H]12)CO)c(nc3)C(=O)N.O.S1C(N)=N[C@H]2n3c(N[C@H]([C@@H]12)CO)c(nc3)C(=O)N.O
Title of publication	Multicomponent Assembly of Proposed DNA Precursors in Water
Authors of publication	Powner, Matthew W.; Zheng, Shao-Liang; Szostak, Jack W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Journal issue	33
Pages of publication	13889 - 13895
a	8.404 ± 0.0009 Å
b	13.9418 ± 0.0016 Å
c	11.3521 ± 0.0013 Å
α	90°
β	109.896 ± 0.001°
γ	90°
Cell volume	1250.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0316
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118528.cif
210883	2018-09-12	cif/4/ Updating bibliography in entries 4118521-4118532, 4121805-4121806. Marking entries 4121805-4121806 as duplicates of entries 4118527, 4118530.	4118528.cif
178956	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/85.	4118528.cif
76068	2013-03-15	cif/ Adding structures of 4118528 via cif-deposit CGI script.	4118528.cif