Crystallography Open Database

Information card for entry 8101494

Preview

Coordinates	8101494.cif
External links	ChemSpider

Structure parameters

Formula	C54 H80 O34 S4
Calculated formula	C54 H80 O34 S4
SMILES	Cc1ccc(cc1)S(=O)(=O)OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)COS(=O)(=O)c1ccc(cc1)C.O.OC
Title of publication	Crystal structure of 6,6'-ditosyl-α-α'-trehalose‒methanol‒water (1/2/2), C52H68O30S4 · 2CH3OH · 2H2O
Authors of publication	Saviano, Michele; Iacovino, Rosa; Benedetti, Ettore; Cucinotta, Vincenzo; Grasso, Giulia; Sciotto, Domenico
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	1999
Journal volume	214
Journal issue	2
Pages of publication	297 - 299
a	17.334 ± 0.006 Å
b	7.814 ± 0.006 Å
c	24.278 ± 0.006 Å
α	90°
β	99.82 ± 0.02°
γ	90°
Cell volume	3240.2 ± 2.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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 significantly intense reflections	0.0832
Weighted residual factors for significantly intense reflections	0.203
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8101494.cif
198681	2017-07-12	cif/8/10/14/ (antanas@echidna.ibt.lt) Changing the value of the _chemical_formula_sum data item from 'C54 H80 O32 S4' to 'C54 H80 O34 S4' in entry 8101494.	8101494.cif
198680	2017-07-12	cif/8/10/14/ (antanas@echidna.ibt.lt) Changing the atom type of atom 'O10B' from 'C' to 'O' in entry 8101494.	8101494.cif
198678	2017-07-12	cif/8/10/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 8100557, 8100565, 8100855, 8100858, 8100882, 8101001, 8101046, 8101252, 8101494.	8101494.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8101494.cif
102501	2014-02-21	cif/8/ (antanas@lokys.ibt.lt) Adding bibliographic information: issue, first page, last page.	8101494.cif
100411	2014-02-06	cif/8/10/ (antanas@lokys.ibt.lt) Adding volume number.	8101494.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101494.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	8101494.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.	8101494.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.	8101494.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/'	8101494.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101494.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.	8101494.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)	8101494.cif