Crystallography Open Database

Information card for entry 7108931

Preview

Coordinates	7108931.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	foldamers
Formula	C18 H28 N4 O6 S
Calculated formula	C18 H28 N4 O6 S
SMILES	S(=O)(=O)(NC(C)(C)C(=O)NC)c1c(NC(=O)CNC(=O)OC(C)(C)C)cccc1
Title of publication	Orthanilic acid-promoted reverse turn formation in peptides
Authors of publication	Sangram S. Kale; Gowri Priya; Amol S. Kotmale; Rupesh L. Gawade; Vedavati G. Puranik; P. R. Rajamohanan; Gangadhar J. Sanjayan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	22
Pages of publication	2222 - 2224
a	17.3832 ± 0.0005 Å
b	8.5835 ± 0.0002 Å
c	15.0137 ± 0.0004 Å
α	90°
β	104.816 ± 0.001°
γ	90°
Cell volume	2165.69 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
180193 (current)	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 7/10/89.	7108931.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...).	7108931.cif
74200	2013-02-22	cif/ Adding structures of 7108930, 7108931, 7108932, 7108933, 7108934, 7108935 via cif-deposit CGI script.	7108931.cif