Crystallography Open Database

Information card for entry 2016865

2016864 << 2016865 >> 2016866

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Coordinates	2016865.cif
Structure factors	2016865.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	2,6-Bis(<i>tert</i>-butyldimethylsilyloxy)-9-oxabicyclo[3.3.1]nonane-3,7-diol
Formula	C20 H42 O5 Si2
Calculated formula	C20 H42 O5 Si2
SMILES	[Si](O[C@@H]1[C@H]2O[C@@H](C[C@H]1O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)C2)(C)(C)C(C)(C)C.[Si](O[C@H]1[C@@H]2O[C@H](C[C@@H]1O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C2)(C)(C)C(C)(C)C
Title of publication	Hydrogen-bonded layered structures in two bis(<i>tert</i>-butyldimethylsilyloxy)-substituted cyclic diol derivatives
Authors of publication	Foces-Foces, C.; López-Rodríguez, M.
Journal of publication	Acta Crystallographica Section C
Year of publication	2008
Journal volume	64
Journal issue	12
Pages of publication	o657 - o660
a	27.7623 ± 0.0006 Å
b	14.3663 ± 0.0003 Å
c	12.6076 ± 0.0002 Å
α	90°
β	93.491 ± 0.001°
γ	90°
Cell volume	5019.1 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0765
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.157
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180837 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/68.	2016865.cif 2016865.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2016865.cif 2016865.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2016865.cif 2016865.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2016865.cif 2016865.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2016865.cif 2016865.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2016865.cif 2016865.hkl
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).	2016865.cif 2016865.hkl
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.	2016865.cif 2016865.hkl
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.	2016865.cif 2016865.hkl
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.	2016865.cif 2016865.hkl
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	2016865.cif 2016865.hkl
691	2009-05-03	Depositing the first portion of the Fobs data CIFs. These are CIFs from the Acta Cryst. journals, where the correspondence of the coordinate CIF and the Fobs CIF could be unambiguously determined automatically. In these files, cell constatnts match exctely, being equal with the floating point '==' operator in Perl. For the future depositions, such requirement is too strict, since sometimes cell constants in the coordinate and the Fobs files differ by a rounding error. Thus, a small tollerance will have to be introduced into the COD Fobs deposition scripts.	2016865.cif 2016865.hkl
601	2009-03-27	Adding CIFs deposited from Acta-Cryst-C-2008_09-12/.	2016865.cif