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Information card for entry 7150103
Preview
Coordinates | 7150103.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C136 H191 N2 Na7 O69 S8 |
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Calculated formula | C132 H134 N2 Na7 O67.5 S8 |
SMILES | [C@@H]12[C@H](O)[C@H]([C@@H]([C@H](O1)CSc1ccc(cc1)C(=O)[O-])O[C@H]1O[C@H](CSc3ccc(C(=O)[O-])cc3)[C@@H](O[C@H]3O[C@H](CSc4ccc(C(=O)[O-])cc4)[C@@H](O[C@H]4O[C@H](CSc5ccc(C(=O)[O-])cc5)[C@H]([C@H](O)[C@H]4O)O[C@H]4O[C@H](CSc5ccc(C(=O)[O-])cc5)[C@@H](O[C@H]5O[C@H](CSc6ccc(C(=O)[O-])cc6)[C@@H](O[C@H]6O[C@H](CSc7ccc(C(=O)[O-])cc7)[C@@H](O[C@@H]7[C@@H]([C@H]([C@H](O2)[C@@H](CSc2ccc(cc2)C(=O)[O-])O7)O)O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]1O)O.C1COCCN1[C@H]1C[C@@]2([C@H]3CC[C@@]4([C@@H](OC(=O)C)[C@@H]([N+]5(CCCC5)CC=C)C[C@H]4[C@@H]3CC[C@H]2C[C@@H]1O)C)C.[Na+].O.O.O.[Na+].O.O.O.[Na+].[Na+].O.O.[Na+].[Na+].O.O.O.O.[Na+].O.O.O.O |
Title of publication | Mutual induced fit in cyclodextrin-rocuronium complexes. |
Authors of publication | Cooper, Alan; Nutley, Margaret; MacLean, Elizabeth J.; Cameron, Ken; Fielding, Lee; Mestres, Jordi; Palin, Ronald |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2005 |
Journal volume | 3 |
Journal issue | 10 |
Pages of publication | 1863 - 1871 |
a | 25.9377 ± 0.0017 Å |
b | 31.857 ± 0.002 Å |
c | 26.5255 ± 0.0018 Å |
α | 90° |
β | 106.746 ± 0.002° |
γ | 90° |
Cell volume | 20988 ± 2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.2131 |
Residual factor for significantly intense reflections | 0.1806 |
Weighted residual factors for significantly intense reflections | 0.4369 |
Weighted residual factors for all reflections included in the refinement | 0.4681 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.979 |
Diffraction radiation wavelength | 0.6883 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180287 (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 7/15/01. |
7150103.cif |
120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150103.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150103.cif |
1650 | 2010-10-21 | cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs. |
7150103.cif |
1648 | 2010-10-21 | cif/7/, cif/1/ Redepositing files from the 2005-RSC processing that were unambiguously identified by the cod_numbers program. Two files in COD were found truncated, and one has coordinates published in a journal that differ slightly from the COD entry; also the journal name is different -- most probably, the structure was update during publication. I assume however that the currently deposited structures are better description of the publisted research results, and thus overwrite the differing files. The command was: ( set -x; pwd; for i in */outputs/numbers.lst; \ do ( cd $(dirname $(dirname $i)); \ awk '{if($(NF-1)==1)print $NF,$(NF-2)}' outputs/numbers.lst \ | while read -a line; \ do \ L=$(echo ${line[1]} \ | awk '{print substr($0,0,1)}'); \ NEW=${line[0]}; \ OLD=~/struct/cod/cif/$L/${line[1]}.cif; \ cif_filter --renumber --start-data ${line[1]} \ $NEW --add-cif-header $OLD > $OLD; \ done ) \ done ) \ 2>&1 | tee ~/struct/cod/cif/redeposit-2005-RSC.log File 7/7150115.cif was in addition corrected manually (some s.d. values table were specified in an incorrect format). |
7150103.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. |
7150103.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. |
7150103.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/' |
7150103.cif |
14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7150103.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. |
7150103.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) |
7150103.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.