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Information card for entry 7051005
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Coordinates | 7051005.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | Ethyl 1-[(dineopentoxyphosphoryl)sulfanyl]-3- methyl-2-oxocyclohexanecarboxylate |
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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 Fobs | No |
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 |
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Users of the data should acknowledge the original authors of the
structural data.