Crystallography Open Database

Information card for entry 4027072

Preview

Coordinates	4027072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H30 Cl N
Calculated formula	C24 H30 Cl 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	8.18 ± 0.001 Å
b	9.9875 ± 0.0013 Å
c	13.2073 ± 0.0015 Å
α	97.344 ± 0.006°
β	98.122 ± 0.008°
γ	111.627 ± 0.008°
Cell volume	973.8 ± 0.2 Å³
Cell temperature	95 ± 0.5 K
Ambient diffraction temperature	95 ± 0.5 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178449 (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 4/02/70.	4027072.cif
81140	2013-04-14	cif/ Adding structures of 4027072 via cif-deposit CGI script.	4027072.cif