Crystallography Open Database

Information card for entry 1508587

Preview

Coordinates	1508587.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C28 H19 N O
Calculated formula	C28 H19 N O
SMILES	c12ccccc1ccc1c2[C@@]2(c3ccccc3C(=O)C=C2)N=C1c1ccc(C)cc1
Title of publication	Copper-catalyzed aerobic spirocyclization of biaryl-N-H-imines via 1,4-aminooxygenation of benzene rings.
Authors of publication	Tnay, Ya Lin; Chen, Cheng; Chua, Yi Yuan; Zhang, Line; Chiba, Shunsuke
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	13
Pages of publication	3550 - 3553
a	14.8671 ± 0.0005 Å
b	11.2207 ± 0.0004 Å
c	12.8259 ± 0.0005 Å
α	90°
β	111.942 ± 0.002°
γ	90°
Cell volume	1984.62 ± 0.13 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	1507893
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508587.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508587.cif
124581	2014-10-05	cif/ (saulius@koala.ibt.lt) Marking up 890 duplicates of COD. The duplicates were indentified as entries havin identical DOIs, cell length parameters and formulae, unspecified or identical RI R-factors, and not already marked as duplicates or suboptimal structures. Furthermore, coordinates had to be identical when comparing results of cif2ref conversion: codsql \ 'select d1.file, d1.doi, d2.file, d2.doi from data as d1 join data as d2 on d1.doi = d2.doi where d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null and (d1.RI is null or d2.RI is null or d1.RI = d2.RI) and d1.file > d2.file and (d1.formula = d2.formula or d1.calcformula = d2.calcformula)' \ -NB \ \| awk '{print $1, $3}' \ \| xargs codid2file \ \| xargs -n2 \ \| xargs -i bash -c ' \ CIF1=$(echo {} \| awk "{print \$1}"); \ CIF2=$(echo {} \| awk "{print \$2}"); \ echo -e "\n=== {} ==="; \ diff -bw -u <(cif2ref $CIF1) <(cif2ref $CIF2)' \ \| perl -00 -ne 'print unless /^(-\|\+)/m' \ \| grep . > ~/duplicates-2014-10-05.lst The resulting '~/duplicates-2014-10-05.lst' was post-processed as follows: awk '{print $2, $3}' duplicates-2014-10-05.lst \ \| xargs -i bash -c ' \ ID2=$(basename $(echo {} \| awk "{print \$2}") .cif); \ CIF1=$(echo {} \| awk "{print \$1}"); \ set -x; echo _cod_duplicate_entry $ID2 >> $CIF1' Structures from one powder diffraction paper were reverted: svn revert /home/saulius/struct/cod/cif/4/12/19/412199[567].cif And two files with more than one duplicate identified were fixed by hand: emacs -nw /home/saulius/struct/cod/cif/7/05/43/7054322.cif emacs -nw /home/saulius/struct/cod/cif/7/05/43/7054325.cif	1508587.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508587.cif
72085	2013-01-21	cif/ Adding structures of 1508587 via cif-deposit CGI script.	1508587.cif