Crystallography Open Database

Information card for entry 7152755

Preview

Coordinates	7152755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H25 F N2 O3
Calculated formula	C34 H25 F N2 O3
SMILES	[C@@H]12c3ccccc3C=CN2[C@H](C(=O)c2ccccc2)[C@@H](C(=O)c2ccc(C)cc2)[C@@]21C(=O)Nc1ccc(cc21)F.[C@H]12c3ccccc3C=CN2[C@@H](C(=O)c2ccccc2)[C@H](C(=O)c2ccc(C)cc2)[C@]21C(=O)Nc1ccc(cc21)F
Title of publication	Facile synthesis of spiro[indoline-3,3'-pyrrolo[1,2-a]quinolines] and spiro[indoline-3,1'-pyrrolo[2,1-a]isoquinolines] via 1,3-dipolar cycloaddition reactions of heteroaromatic ammonium salts with 3-phenacylideneoxindoles.
Authors of publication	Wu, Lei; Sun, Jing; Yan, Chao-Guo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	47
Pages of publication	9452 - 9463
a	10.5214 ± 0.0014 Å
b	9.2191 ± 0.0012 Å
c	32.976 ± 0.004 Å
α	90°
β	107.588 ± 0.004°
γ	90°
Cell volume	3049.1 ± 0.7 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	0.1111
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1838
Weighted residual factors for all reflections included in the refinement	0.2059
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7152754
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7152755.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152755.cif
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -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 (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	7152755.cif
71756	2013-01-20	cif/ Adding structures of 7152752, 7152753, 7152754, 7152755, 7152756 via cif-deposit CGI script.	7152755.cif