Crystallography Open Database

Information card for entry 4023178

Preview

Coordinates	4023178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 N O6
Calculated formula	C12 H15 N O6
SMILES	O[C@@H]1[C@H](O[C@@H](OCc2ccccc2N(=O)=O)C1)CO
Title of publication	Photochemical Generation of Oligodeoxynucleotide Containing a C4'-Oxidized Abasic Site and Its Efficient Amine Modification: Dependence on Structure and Microenvironment
Authors of publication	Kazuteru Usui; Mariko Aso; Mitsuhiro Fukuda; Hiroshi Suemune
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	241 - 248
a	5.214 ± 0.003 Å
b	6.055 ± 0.003 Å
c	19.48 ± 0.01 Å
α	90°
β	93.31 ± 0.02°
γ	90°
Cell volume	614 ± 0.5 Å³
Cell temperature	123.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.034
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4023178.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4023178.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4023178.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4023178.cif
762	2009-06-20	cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition.	4023178.cif