Crystallography Open Database

Information card for entry 4027384

Preview

Coordinates	4027384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H29 Br N2 O2
Calculated formula	C22 H29 Br N2 O2
SMILES	Brc1ccccc1C[C@H](NO)[C@H](Nc1ccc(OC)cc1)C1CCCCC1.Brc1ccccc1C[C@@H](NO)[C@@H](Nc1ccc(OC)cc1)C1CCCCC1
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	9.6156 ± 0.0018 Å
b	10.448 ± 0.002 Å
c	12.197 ± 0.002 Å
α	86.817 ± 0.003°
β	74.115 ± 0.003°
γ	62.824 ± 0.003°
Cell volume	1045 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1738
Weighted residual factors for all reflections included in the refinement	0.1899
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	4027384.cif
81466	2013-04-15	cif/ Adding structures of 4027384 via cif-deposit CGI script.	4027384.cif