Crystallography Open Database

Information card for entry 2103676

Preview

Coordinates	2103676.cif
Original IUCr paper	HTML

Structure parameters

Common name	Complex of (S)1,7-Dioxaspiro[5.5]undecane/ Heptakis (2,3,6-tri-Omethyl)-beta-cyclodextrin
Formula	C72 H129.14 O37.57
Calculated formula	C72 H137.39 O37.57
Title of publication	Non-covalent interactions in the crystallization of the enantiomers of 1,7-dioxaspiro[5.5]undecane (olive fly sex pheromone) by enantiospecific cyclodextrin hosts, hexakis(2,3,6-tri-<i>O</i>-methyl)-α-cyclodextrin and heptakis(2,3,6-tri-<i>O</i>-methyl)-β-cyclodextrin
Authors of publication	Makedonopoulou, Stella; Yannakopoulou, Konstantina; Mentzafos, Demetrios; Lamzin, Victor; Popov, Alexander; Mavridis, Irene M.
Journal of publication	Acta Crystallographica Section B
Year of publication	2001
Journal volume	57
Journal issue	3
Pages of publication	399 - 409
a	10.936 ± 0.007 Å
b	25.53 ± 0.02 Å
c	29.64 ± 0.04 Å
α	90°
β	90°
γ	90°
Cell volume	8275 ± 14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for all reflections included in the refinement	0.1831
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.65 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2103676.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	2103676.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2103676.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2103676.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2103676.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2103676.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2103676.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.	2103676.cif
397	2008-06-20	Adding new CIF files deposited from Acta-Cryst-B-2001-2003/.	2103676.cif