Crystallography Open Database

Information card for entry 7108905

Preview

Coordinates	7108905.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	CJ143
Formula	C18 H12 Br N O3
Calculated formula	C18 H12 Br N O3
SMILES	Brc1ccc2ccc3c(c2c1)[C@@H]([C@@H](N(=O)=O)O3)c1ccccc1
Title of publication	Asymmetric synthesis of trans-dihydroarylfurans in a Friedel-Crafts/substitution domino reaction under squaramide catalysis
Authors of publication	Carlos Jarava-Barrera; Francisco Esteban; Carmen Navarro-Ranninger; Alejandro Parra; Jose Aleman
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	20
Pages of publication	2001 - 2003
a	9.005 ± 0.0011 Å
b	12.3558 ± 0.0014 Å
c	28.675 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3190.5 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0761
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
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.	7108905.cif
180193	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.	7108905.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...).	7108905.cif
73802	2013-02-21	cif/ Adding structures of 7108904, 7108905 via cif-deposit CGI script.	7108905.cif