Crystallography Open Database

Information card for entry 7151572

Preview

Coordinates	7151572.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl 2-N-benzylamino-4,6-O-benzylidene-2-deoxy-α-D-glucopyranoside
Formula	C21 H25 N O5
Calculated formula	C21 H25 N O5
Title of publication	Precise structure activity relationships in asymmetric catalysis using carbohydrate scaffolds to allow ready fine tuning: dialkylzinc?aldehyde additionsThis is one of a number of contributions from the current members of the Dyson Perrins Laboratory to mark the end of almost 90 years of organic chemistry research in that building, as all its current academic staff move across South Parks Road to a new purpose-built laboratory.
Authors of publication	Emmerson, Daniel P. G.; Villard, Renaud; Mugnaini, Claudia; Batsanov, Andrei; Howard, Judith A. K.; Hems, William P.; Tooze, Robert P.; Davis, Benjamin G.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2003
Journal volume	1
Journal issue	21
Pages of publication	3826
a	6.444 ± 0.001 Å
b	11.612 ± 0.002 Å
c	12.764 ± 0.002 Å
α	90°
β	98 ± 0.01°
γ	90°
Cell volume	945.8 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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 all reflections	0.0358
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180301 (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 7/15/15.	7151572.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 {}'	7151572.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151572.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151572.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7151572.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7151572.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7151572.cif