Crystallography Open Database

Information card for entry 1516603

Preview

Coordinates	1516603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 B N O
Calculated formula	C20 H20 B N O
SMILES	O(c1ccc(/C=C/B2C=CC=CN2Cc2ccccc2)cc1)C
Title of publication	Rhodium-Catalyzed B-H Activation of 1,2-Azaborines: Synthesis and Characterization of BN Isosteres of Stilbenes.
Authors of publication	Brown, Alec N.; Zakharov, Lev N.; Mikulas, Tanya; Dixon, David A.; Liu, Shih-Yuan
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	12
Pages of publication	3340 - 3343
a	23.009 ± 0.004 Å
b	5.4564 ± 0.001 Å
c	13.699 ± 0.003 Å
α	90°
β	103.943 ± 0.003°
γ	90°
Cell volume	1669.2 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0418
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	1516603.cif
119302	2014-07-05	cif/ Updating files of 1516603 Original log message: Adding full bibliography for 1516603.cif.	1516603.cif
116461	2014-06-12	cif/ Adding structures of 1516603 via cif-deposit CGI script.	1516603.cif