Crystallography Open Database

Information card for entry 7111208

Preview

Coordinates	7111208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 N2 O4
Calculated formula	C11 H14 N2 O4
SMILES	O[C@]1([n+]2c(N[C@@]([C@H]1O)(C(=O)[O-])C)cccc2)C.O[C@@]1([n+]2c(N[C@]([C@@H]1O)(C(=O)[O-])C)cccc2)C
Title of publication	New stereoselective reaction of methylglyoxal with 2-aminopyridine and adenine derivatives: Formation of imino acid-nucleic base derivatives in water under mild conditions
Authors of publication	Routaboul, Christel; Dumas, Lionel; Gautier-Luneau, Isabelle; Vergne, Jacques; Maurel, Marie-Christine; Décout, Jean-Luc
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	10
Pages of publication	1114
a	6.645 ± 0.003 Å
b	11.323 ± 0.003 Å
c	14.54 ± 0.003 Å
α	90°
β	96.57 ± 0.02°
γ	90°
Cell volume	1086.8 ± 0.6 Å³
Cell temperature	273.2 K
Ambient diffraction temperature	273.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for all reflections	0.0515
Weighted residual factors for all reflections included in the refinement	0.0515
Goodness-of-fit parameter for all reflections	1.883
Goodness-of-fit parameter for all reflections included in the refinement	1.883
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7111208.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7111208.cif
96354	2014-01-29	cif/ Adding structures of 7111207, 7111208, 7111209 via cif-deposit CGI script.	7111208.cif