Crystallography Open Database

Information card for entry 7150478

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Coordinates	7150478.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Common name	Crystal 5((S)-1/4)
Chemical name	(S)-alpha-[[(1,1-dimethylethyl)amino]methyl]-3,5-dihydroxybenzenemethanol (2S,3S)-di-O-toluoyl tartrate
Formula	C32 H37 N O11
Calculated formula	C32 H37 N O11
SMILES	Oc1cc(cc(O)c1)[C@H](O)C[NH2+]C(C)(C)C.O(C(=O)c1ccc(C)cc1)[C@H](C(=O)O)[C@H](OC(=O)c1ccc(cc1)C)C(=O)[O-]
Title of publication	Facile resolution of racemic terbutaline and a study of molecular recognition through chiral supramolecules based on enantiodifferentiating self-assemblyElectronic supplementary information (ESI) available: 1) 1H and 13C NMR analyses of (R)-1·4 and (S)-1·4; 2) ORTEP views and stacking structures of crystals 5, 7 and 8; 3) DSC and TG analyses of the more- and less-soluble salts. See http://www.rsc.org/suppdata/ob/b2/b211327a/
Authors of publication	Liao, Jian; Peng, Xiaohua; Zhang, Juhua; Yu, Kaibei; Cui, Xin; Zhu, Jin; Deng, Jingen
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2003
Journal volume	1
Journal issue	6
Pages of publication	1080
a	7.506 ± 0.001 Å
b	18.714 ± 0.003 Å
c	11.59 ± 0.002 Å
α	90°
β	103.03 ± 0.01°
γ	90°
Cell volume	1586.1 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0676
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7150478.cif
180290	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 7/15/04.	7150478.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 {}'	7150478.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150478.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150478.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7150478.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.	7150478.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7150478.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.	7150478.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7150478.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7150478.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7150478.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7150478.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7150478.cif