Crystallography Open Database

Information card for entry 7051005

Preview

Coordinates	7051005.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Common name	Ethyl 1-[(dineopentoxyphosphoryl)sulfanyl]-3- methyl-2-oxocyclohexanecarboxylate
Formula	C20 H37 O6 P S
Calculated formula	C20 H37 O6 P S
SMILES	P(=O)(S[C@]1(C(=O)[C@@H](CCC1)C)C(=O)OCC)(OCC(C)(C)C)OCC(C)(C)C
Title of publication	An expedient, stereoselective synthesis of highly functionalized cyclic compounds
Authors of publication	Ewa Krawczyk; Krzysztof Owsianik; Aleksandra Skowrońska; Michał Wieczorek; Wiesław Majzner
Journal of publication	New J. Chem.
Year of publication	2002
Journal volume	26
Journal issue	12
Pages of publication	1753 - 1767
a	6.075 ± 0.002 Å
b	19.042 ± 0.005 Å
c	20.889 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	2416.4 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0924
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for all reflections	0.1368
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections	1.042
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7051005.cif
202017	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7051005.cif
193981	2017-03-05	cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items.	7051005.cif
180064	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/10.	7051005.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051005.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051005.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7051005.cif
1098	2010-04-15	Fixed tag '_geom_contact_atom_site_label_A' to '_geom_bond_atom_site_label_A'	7051005.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.	7051005.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/'	7051005.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051005.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.	7051005.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)	7051005.cif