Crystallography Open Database

Information card for entry 7108897

Preview

Coordinates	7108897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 N2 O5 S
Calculated formula	C24 H26 N2 O5 S
SMILES	S(=O)(=O)(N1C[C@@]2([C@@H]3N(C(=O)C[C@@H](C3)CC(=O)OC)CC2)c2c1cccc2)c1ccccc1
Title of publication	Enantioselective formal synthesis of ent-rhynchophylline and ent-isorhynchophylline
Authors of publication	Mercedes Amat; Carlos Ramos; Maria Perez; Elies Molins; Pedro Florindo; Maria M. M. Santos; Joan Bosch
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	19
Pages of publication	1954 - 1956
a	7.49 ± 0.003 Å
b	16.436 ± 0.018 Å
c	17.817 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	2193 ± 3 Å³
Cell temperature	294 ± 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	0.2321
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	0.859
Diffraction radiation probe	x-ray
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
180192 (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 7/10/88.	7108897.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...).	7108897.cif
73262	2013-02-19	cif/ Adding structures of 7108896, 7108897 via cif-deposit CGI script.	7108897.cif