Crystallography Open Database

Information card for entry 7150808

Preview

Coordinates	7150808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H30 N4 O8 S2
Calculated formula	C18 H30 N4 O8 S2
SMILES	C1(=O)N(C=C(C(=O)N1)C)C[C@H](O)[C@@H](CN1C(=O)NC(=O)C(=C1)C)O.S(C)(=O)C.S(C)(C)=O
Title of publication	Synthetic nucleic acid secondary structures containing the four stereoisomers of 1,4-bis(thymine-1-yl)butane-2,3-diol
Authors of publication	Christensen, Mikkel S.; Bond, Andrew D.; Nielsen, Poul
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2008
Journal volume	6
Journal issue	1
Pages of publication	81 - 91
a	5.224 ± 0.002 Å
b	9.313 ± 0.004 Å
c	12.558 ± 0.006 Å
α	101.76 ± 0.03°
β	91.68 ± 0.03°
γ	105 ± 0.03°
Cell volume	575.6 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1272
Residual factor for significantly intense reflections	0.1169
Weighted residual factors for significantly intense reflections	0.2928
Weighted residual factors for all reflections included in the refinement	0.3156
Goodness-of-fit parameter for all reflections included in the refinement	3.024
Diffraction radiation wavelength	0.75 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180294 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/08.	7150808.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150808.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150808.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7150808.cif