Crystallography Open Database

Information card for entry 4118530

Preview

Coordinates	4118530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H16 N6 O4 S
Calculated formula	C10 H16 N6 O4 S
SMILES	S1C(N)=N[C@@H]2n3c(N[C@@H]([C@H]12)[C@@H](O)CO)c(nc3)C(=O)N.O.S1C(N)=N[C@H]2n3c(N[C@H]([C@@H]12)[C@H](O)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	8.7 ± 0.0003 Å
b	20.0767 ± 0.0008 Å
c	23.68 ± 0.001 Å
α	97.662 ± 0.002°
β	91.72 ± 0.002°
γ	90.016 ± 0.002°
Cell volume	4097.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
210883 (current)	2018-09-12	cif/4/ Updating bibliography in entries 4118521-4118532, 4121805-4121806. Marking entries 4121805-4121806 as duplicates of entries 4118527, 4118530.	4118530.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.	4118530.cif
101056	2014-02-10	cif/4: Fixing formula and Z values for several CIFs	4118530.cif
76070	2013-03-15	cif/ Adding structures of 4118530 via cif-deposit CGI script.	4118530.cif