Crystallography Open Database

Information card for entry 1507892

Preview

Coordinates	1507892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 N O
Calculated formula	C25 H19 N O
SMILES	C12(C=CC(=O)c3ccccc13)c1c(C)cccc1C(=N2)c1ccc(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	13.0287 ± 0.0008 Å
b	11.1799 ± 0.0007 Å
c	12.7282 ± 0.0007 Å
α	90°
β	105.577 ± 0.001°
γ	90°
Cell volume	1785.89 ± 0.19 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
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	0.0621
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
176729 (current)	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.	1507892.cif
113477	2014-05-13	cif/ Updating files of 1507891, 1507892, 1507893, 1507894 Original log message: Adding full bibliography for 1507891--1507894.cif.	1507892.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507892.cif
62377	2012-07-07	cif/ Adding structures of 1507892 via cif-deposit CGI script.	1507892.cif