Crystallography Open Database

Information card for entry 7153825

Preview

Coordinates	7153825.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	8-((1'',10'''-phenantroline-2''-yl)phenyl)-2'-deoxyadenosine
Chemical name	8-[(1'',10'''-phenantroline-2''-yl]phenyl]-2'-deoxyadenosine
Formula	C28 H23 N7 O3
Calculated formula	C28 H22.5 N7 O3
SMILES	OC[C@H]1O[C@@H](n2c3ncnc(N)c3nc2c2ccc(cc2)c2nc3c(cc2)ccc2cccnc32)C[C@@H]1O
Title of publication	Synthesis of 2'-deoxyadenosine nucleosides bearing bipyridine-type ligands and their Ru-complexes in position 8 through cross-coupling reactions.
Authors of publication	Vrábel, Milan; Pohl, Radek; Klepetárová, Blanka; Votruba, Ivan; Hocek, Michal
Journal of publication	Organic & biomolecular chemistry
Year of publication	2007
Journal volume	5
Journal issue	17
Pages of publication	2849 - 2857
a	10.79 ± 0.004 Å
b	10.8 ± 0.003 Å
c	13.163 ± 0.004 Å
α	96.79 ± 0.03°
β	106 ± 0.03°
γ	105.9 ± 0.03°
Cell volume	1386.6 ± 0.9 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0894
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for all reflections	0.092
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Duplicate of	7151160
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180324 (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 7/15/38.	7153825.cif
124581	2014-10-05	cif/ (saulius@koala.ibt.lt) Marking up 890 duplicates of COD. The duplicates were indentified as entries havin identical DOIs, cell length parameters and formulae, unspecified or identical RI R-factors, and not already marked as duplicates or suboptimal structures. Furthermore, coordinates had to be identical when comparing results of cif2ref conversion: codsql \ 'select d1.file, d1.doi, d2.file, d2.doi from data as d1 join data as d2 on d1.doi = d2.doi where d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null and (d1.RI is null or d2.RI is null or d1.RI = d2.RI) and d1.file > d2.file and (d1.formula = d2.formula or d1.calcformula = d2.calcformula)' \ -NB \ \| awk '{print $1, $3}' \ \| xargs codid2file \ \| xargs -n2 \ \| xargs -i bash -c ' \ CIF1=$(echo {} \| awk "{print \$1}"); \ CIF2=$(echo {} \| awk "{print \$2}"); \ echo -e "\n=== {} ==="; \ diff -bw -u <(cif2ref $CIF1) <(cif2ref $CIF2)' \ \| perl -00 -ne 'print unless /^(-\|\+)/m' \ \| grep . > ~/duplicates-2014-10-05.lst The resulting '~/duplicates-2014-10-05.lst' was post-processed as follows: awk '{print $2, $3}' duplicates-2014-10-05.lst \ \| xargs -i bash -c ' \ ID2=$(basename $(echo {} \| awk "{print \$2}") .cif); \ CIF1=$(echo {} \| awk "{print \$1}"); \ set -x; echo _cod_duplicate_entry $ID2 >> $CIF1' Structures from one powder diffraction paper were reverted: svn revert /home/saulius/struct/cod/cif/4/12/19/412199[567].cif And two files with more than one duplicate identified were fixed by hand: emacs -nw /home/saulius/struct/cod/cif/7/05/43/7054322.cif emacs -nw /home/saulius/struct/cod/cif/7/05/43/7054325.cif	7153825.cif
124221	2014-09-25	cif/7 Fixing Z values and formulae for several entries.	7153825.cif
113448	2014-05-12	cif/ Adding structures of 7153825, 7153826 via cif-deposit CGI script.	7153825.cif