Crystallography Open Database

Information card for entry 4027383

Preview

Coordinates	4027383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Br F3 N2 O4 S
Calculated formula	C22 H17 Br F3 N2 O4 S
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	14.066 ± 0.002 Å
b	8.7343 ± 0.0013 Å
c	18.513 ± 0.003 Å
α	90°
β	93.425 ± 0.002°
γ	90°
Cell volume	2270.4 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0637
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1363
Weighted residual factors for all reflections included in the refinement	0.1469
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4027383.cif
81465	2013-04-15	cif/ Adding structures of 4027383 via cif-deposit CGI script.	4027383.cif