Crystallography Open Database

Information card for entry 7116081

Preview

Coordinates	7116081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H19 Br N2 O2
Calculated formula	C24 H19 Br N2 O2
SMILES	C1(Nc2ccccc2C=C1C(=O)c1ccc(cc1)Br)c1c(cccc1)NC(=O)C
Title of publication	One-pot synthesis of dibenzo[b,h][1,6]naphthyridines from 2-acetylaminobenzaldehyde: application to a fluorescent DNA-binding compound
Authors of publication	Kentaro Okuma; Tomohiro Koga; Saori Ozaki; Yutaro Suzuki; Kenta Horigami; Noriyoshi Nagahora; Kosei Shioji; Masatora Fukuda; Masanobu Deshimaru
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15525
a	13.424 ± 0.016 Å
b	9.834 ± 0.011 Å
c	16.368 ± 0.019 Å
α	90°
β	113.546 ± 0.007°
γ	90°
Cell volume	1981 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1578
Residual factor for significantly intense reflections	0.0902
Weighted residual factors for significantly intense reflections	0.2539
Weighted residual factors for all reflections included in the refinement	0.3358
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180274 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116081.cif
129004	2014-12-22	cif/ Adding structures of 7116081, 7116082 via cif-deposit CGI script.	7116081.cif