Crystallography Open Database

Information card for entry 1000018

Preview

Coordinates	1000018.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1SR,2RS,5RS,6SR,8RS)-7,7-dimethyltricyclo[6.2.1.0^1,6^]undecane-2,5,6-triol
Formula	C13 H22 O3
Calculated formula	C13 H22 O3
SMILES	[C@@]123[C@@H](CC[C@H]([C@@]1(C([C@H](CC2)C3)(C)C)O)O)O.[C@]123[C@H](CC[C@@H]([C@]1(C([C@@H](CC2)C3)(C)C)O)O)O
Title of publication	(1SR,2RS,5RS,6SR,8RS)-7,7-dimethyltricyclo[6.2.1.0^1,6^]undecane-2,5,6-triol: a supramolecular framework built from O-H...O hydrogen bonds
Authors of publication	Mondal, Swastik; Mukherjee, Monika; Roy, Arnab; Mukherjee, Debabrata; Helliwell, Madeleine
Journal of publication	Acta Crystallographica, Section C
Year of publication	2002
Journal volume	58
Journal issue	8
Pages of publication	o474 - o476
a	9.812 ± 0.002 Å
b	11.141 ± 0.001 Å
c	11.443 ± 0.002 Å
α	82.47 ± 0.01°
β	77.56 ± 0.01°
γ	89.46 ± 0.01°
Cell volume	1210.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.156
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Duplicate of	2012894
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277833 (current)	2022-09-14	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	1000018.cif
277832	2022-09-14	cif/ Reordered data items using the 'cif_filter' program to ensure that future changes to the file result in a minimal number of modified lines.	1000018.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"	1000018.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	1000018.cif
89821	2013-11-13	cif/ Changing tag name '_[local]_cod_duplicate_entry' to '_cod_duplicate_entry'.	1000018.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1000018.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	1000018.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.	1000018.cif
348	2008-04-05	CODifying CIF files for entries 1000018 and 1000019.	1000018.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/'	1000018.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1000018.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.	1000018.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)	1000018.cif