Crystallography Open Database

Information card for entry 1515571

Preview

Coordinates	1515571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 Br2 N2
Calculated formula	C16 H12 Br2 N2
SMILES	Brc1c2ncc(cc2cc(Br)c1)c1c(NC)cccc1
Title of publication	Divergent reactions of indoles with aminobenzaldehydes: indole ring-opening vs. annulation and facile synthesis of neocryptolepine
Authors of publication	Vecchione, Matthew K.; Sun, Aaron X.; Seidel, Daniel
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	11
Pages of publication	2178
a	11.3993 ± 0.0012 Å
b	20.292 ± 0.002 Å
c	6.8679 ± 0.0007 Å
α	90°
β	116.348 ± 0.002°
γ	90°
Cell volume	1423.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0517
Weighted residual factors for all reflections included in the refinement	0.053
Goodness-of-fit parameter for all reflections included in the refinement	0.881
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.	1515571.cif
111865	2014-04-28	cif/ Adding structures of 1515568, 1515569, 1515570, 1515571, 1515572 via cif-deposit CGI script.	1515571.cif