Crystallography Open Database

Information card for entry 4027074

Preview

Coordinates	4027074.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H39 N
Calculated formula	C30 H39 N
Title of publication	Unexpected 5,6,7,8,9,10-Hexahydro-6,6-pentamethylenephenanthridines and 2,3,4,5-Tetrahydro-4,4-tetramethylene-1H-cyclopenta[c]quinolines from Skraup-Doebner-Von Miller Quinoline Synthesis and Their Implications for the Mechanism of That Reaction
Authors of publication	Jean Fotie; Hilaire V. Kemami Wangun; Frank R. Fronczek; Nancy Massawe; Bijay T. Bhattarai; Jessica L. Rhodus; Thomas A. Singleton; D. Scott Bohle
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2784 - 2790
a	9.7385 ± 0.0004 Å
b	11.6917 ± 0.0006 Å
c	41.5907 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	4735.5 ± 0.4 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4027074.cif
81142	2013-04-14	cif/ Adding structures of 4027074 via cif-deposit CGI script.	4027074.cif