Crystallography Open Database

Information card for entry 2012894

2012893 << 2012894 >> 2012895

Preview

Coordinates	2012894.cif
Original paper (by DOI)	HTML

Structure parameters

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
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
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277836 (current)	2022-09-14	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	2012894.cif
277835	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.	2012894.cif
125874	2014-10-25	cod/ (saulius@kolibris) Adding DOIs to 358 Acta Cryst. C CIFs, found using ISSN, volume and first page.	2012894.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2012894.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' ) &	2012894.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.	2012894.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/'	2012894.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2012894.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.	2012894.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)	2012894.cif