Crystallography Open Database

Information card for entry 7051004

Preview

Coordinates	7051004.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ethyl 1-[(diethoxyphosphoryl)sulfanyl]-5- phenyl-2-oxocyclohexanecarboxylate
Formula	C19 H27 O6 P S
Calculated formula	C19 H27 O6 P S
SMILES	P(=O)(S[C@]1(C(=O)CC[C@@H](C1)c1ccccc1)C(=O)OCC)(OCC)OCC.P(=O)(S[C@@]1(C(=O)CC[C@H](C1)c1ccccc1)C(=O)OCC)(OCC)OCC
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	17.797 ± 0.012 Å
b	10.521 ± 0.004 Å
c	23.33 ± 0.012 Å
α	90°
β	106.53 ± 0.05°
γ	90°
Cell volume	4188 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for all reflections	0.171
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections	1.093
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	7051004.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.	7051004.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.	7051004.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051004.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051004.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.	7051004.cif
1098	2010-04-15	Fixed tag '_geom_contact_atom_site_label_A' to '_geom_bond_atom_site_label_A'	7051004.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.	7051004.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7051004.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/'	7051004.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051004.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.	7051004.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)	7051004.cif