Crystallography Open Database

Information card for entry 7152112

Preview

Coordinates	7152112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 F2 N2 O
Calculated formula	C30 H22 F2 N2 O
SMILES	Fc1ccc(cc1)[C@@H](CC(=O)/C=C/c1ccc(F)cc1)[C@H]1CCc2ccccc2C1=C(C#N)C#N.Fc1ccc(cc1)[C@H](CC(=O)/C=C/c1ccc(F)cc1)[C@@H]1CCc2ccccc2C1=C(C#N)C#N
Title of publication	Phosphine-catalyzed [4 + 2] annulation and vinylogous addition reactions between 1,4-dien-3-ones and 1,1-dicyanoalkenes.
Authors of publication	Zhou, Rong; Wang, Jianfang; Tian, Junjun; He, Zhengjie
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	4
Pages of publication	773 - 781
a	12.828 ± 0.002 Å
b	11.141 ± 0.002 Å
c	16.665 ± 0.003 Å
α	90°
β	103.208 ± 0.01°
γ	90°
Cell volume	2318.7 ± 0.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.0606
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7152111
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180307 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/21.	7152112.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152112.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.	7152112.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7152112.cif
33524	2012-02-12	../uploads/cif-deposit/cod/cif Adding structures of 7152111, 7152112 via cif-deposit CGI script.	7152112.cif