Crystallography Open Database

Information card for entry 7112294

Preview

Coordinates	7112294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H56 F6 N2 O6
Calculated formula	C30.5 H29.5 F6 N2 O7
SMILES	FC(F)(F)[C@@]1(N([C@H]2c3cc(OC)ccc3N3[C@](CC[C@@H]3[C@H]2C1)(C(F)(F)F)C(=O)OCC)c1ccc(OC)cc1)C(=O)OCC.FC(F)(F)[C@]1(N([C@@H]2c3cc(OC)ccc3N3[C@@](CC[C@H]3[C@@H]2C1)(C(F)(F)F)C(=O)OCC)c1ccc(OC)cc1)C(=O)OCC
Title of publication	Gold catalyzed stereoselective tandem hydroamination-formal aza-Diels-Alder reaction of propargylic amino esters.
Authors of publication	Fustero, Santos; Bello, Paula; Miró, Javier; Sánchez-Roselló, María; Maestro, Miguel A.; González, Javier; del Pozo, Carlos
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	13
Pages of publication	1336 - 1338
a	13.3817 ± 0.0003 Å
b	13.4222 ± 0.0003 Å
c	18.3938 ± 0.0004 Å
α	75.085 ± 0.001°
β	68.825 ± 0.001°
γ	71.238 ± 0.001°
Cell volume	2879.44 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1779
Weighted residual factors for all reflections included in the refinement	0.1932
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7108830
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180236 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22.	7112294.cif
122713	2014-09-02	cif/7 Fixing wrong formula/Z values.	7112294.cif
111965	2014-04-28	cif/ (saulius@koala.ibt.lt) Merging information from the recently deposited Chem. Comm. duplicates into the original files, and marking the new files as duplicated. The reason why the duplicates were overlooked was the changed publication year, and missing DOIs in the older entries. Since now DOIs are always recorded, this problem should not arise in the future. The command to update COD files was: grep '^7' cod-title-duplicates-single-year-diff.lst \ \| xargs -i sh -c ' OLDID=$(echo {}\|awk "{print \$1}"); MAIN=$(echo $OLDID \| codid2file); NEWID=$(echo {}\|awk "{print \$2}"); DUPL=$(echo $NEWID \| codid2file); echo === {} ===; sed "s/data_${NEWID}/data_${OLDID}/" ${DUPL} \ \| cif_merge \ --override-tag _journal_name_full,_journal_year \ ${MAIN} - \ \| cif_filter --add-cif-header ${MAIN} \ \| sponge ${MAIN}; echo "_cod_duplicate_entry $OLDID" >> ${DUPL}' The 'cod-title-duplicates-single-year-diff.lst' file was produced from the previous COD database version by the followinf command: mysql -NB -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on (d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and abs(cast(d2.year as signed)-cast(d1.year as signed)) = 1 and d1.duplicateof is null and d1.duplicateof is null and d1.year >= 1970' (The last 'd1.duplicateof is null' is actually a mistake, it should have been 'd2.duplicateof is null', but the result should at this point be the same...).	7112294.cif
110001	2014-04-18	cif/ Adding structures of 7112294 via cif-deposit CGI script.	7112294.cif