Crystallography Open Database

Information card for entry 7108616

Preview

Coordinates	7108616.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	Diethyl ((2R)-2-((S)-(tert-butylsulfinyl)amino)-3,3,3- trifluoropropyl)phosphonate
Chemical name	Diethyl {(2R)-2-[(S)-(tert-butylsulfinyl)amino]- 3,3,3-trifluoropropyl}phosphonate
Formula	C11 H23 F3 N O4 P S
Calculated formula	C11 H23 F3 N O4 P S
SMILES	C([C@@H](C(F)(F)F)NS(C(C)(C)C)=O)P(=O)(OCC)OCC
Title of publication	Efficient asymmetric synthesis of trifluoromethylated beta-aminophosphonates and their incorporation into dipeptides
Authors of publication	Kostiantyn V. Turcheniuk; Kateryna O. Poliashko; Valery P. Kukhar; Alexander B. Rozhenko; Vadim A. Soloshonok; Alexander E. Sorochinsky
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	11519
a	10.3044 ± 0.0005 Å
b	10.665 ± 0.0005 Å
c	16.0642 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1765.4 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0882
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7108616.cif
180190	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/86.	7108616.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7108616.cif
68509	2012-11-07	cif/ Adding structures of 7108616 via cif-deposit CGI script.	7108616.cif