Crystallography Open Database

Information card for entry 7151574

Preview

Coordinates	7151574.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	methyl 2-N,N-dibenzylamino-4,6-O-benzylidene-2-deoxy-β-D-glucopyranoside
Formula	C28 H31 N O5
Calculated formula	C28 H31 N O5
SMILES	O1[C@@H](OC)[C@H](N(Cc2ccccc2)Cc2ccccc2)[C@@H](O)[C@@H]2O[C@@H](OC[C@@H]12)c1ccccc1
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	10.073 ± 0.001 Å
b	19.17 ± 0.001 Å
c	13.434 ± 0.001 Å
α	90°
β	105.6 ± 0.01°
γ	90°
Cell volume	2498.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0566
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7151574.cif
180301	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.	7151574.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7151574.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151574.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151574.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7151574.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.	7151574.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/.	7151574.cif