Crystallography Open Database

Information card for entry 2215590

Preview

Coordinates	2215590.cif
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Common name	(+)-5-bromo-2'-deoxyuridine
Chemical name	(+)-5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]- pyrimidine-2,4-dione
Formula	C9 H11 Br N2 O5
Calculated formula	C9 H11 Br N2 O5
SMILES	BrC1C(=O)NC(=O)N([C@@H]2O[C@@H]([C@@H](O)C2)CO)C=1
Title of publication	Absolute configuration from a redetermination of (+)-5-bromo-1-[(2<i>R</i>,4<i>S</i>,5<i>R</i>)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione at 118(2) K
Authors of publication	Pawel Sledz; Maksymilian Chruszcz; Wladek Minor
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	10
Pages of publication	o4159 - o4160
a	9.159 ± 0.001 Å
b	5.067 ± 0.001 Å
c	12.041 ± 0.001 Å
α	90°
β	108.27 ± 0.02°
γ	90°
Cell volume	530.64 ± 0.14 Å³
Cell temperature	118 ± 2 K
Ambient diffraction temperature	118 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0209
Residual factor for significantly intense reflections	0.0206
Weighted residual factors for significantly intense reflections	0.0547
Weighted residual factors for all reflections included in the refinement	0.0549
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71074 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201974 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/21 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2215590.cif
176787	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21.	2215590.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2215590.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2215590.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2215590.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2215590.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2215590.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.	2215590.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2215590.cif