Crystallography Open Database

Information card for entry 4027382

Preview

Coordinates	4027382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 Br F3 N2 O4
Calculated formula	C24 H20 Br F3 N2 O4
SMILES	Brc1c(C[C@@H](N(=O)=O)[C@@H](N(c2ccc(OC)cc2)C(=O)C(F)(F)F)c2ccccc2)cccc1.Brc1c(C[C@H](N(=O)=O)[C@H](N(c2ccc(OC)cc2)C(=O)C(F)(F)F)c2ccccc2)cccc1
Title of publication	Reductive Nitro-Mannich Route for the Synthesis of 1,2-Diamine Containing Indolines and Tetrahydroquinolines
Authors of publication	James C. Anderson; Adam Noble; Derek A. Tocher
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6703 - 6727
a	16.6075 ± 0.0012 Å
b	15.5958 ± 0.0011 Å
c	9.3671 ± 0.0007 Å
α	90°
β	105.497 ± 0.002°
γ	90°
Cell volume	2337.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0665
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
178452 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73.	4027382.cif
81464	2013-04-15	cif/ Adding structures of 4027382 via cif-deposit CGI script.	4027382.cif