Crystallography Open Database

Information card for entry 1507891

Preview

Coordinates	1507891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H13 N
Calculated formula	C21 H13 N
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	9.1152 ± 0.0002 Å
b	9.1152 ± 0.0002 Å
c	36.0783 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2997.63 ± 0.13 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.121
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1507891.cif
113477	2014-05-13	cif/ Updating files of 1507891, 1507892, 1507893, 1507894 Original log message: Adding full bibliography for 1507891--1507894.cif.	1507891.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507891.cif
62376	2012-07-07	cif/ Adding structures of 1507891 via cif-deposit CGI script.	1507891.cif