Crystallography Open Database

Information card for entry 4031345

Preview

Coordinates	4031345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H0 I
Calculated formula	C20 H13 I
SMILES	Ic1c(c2ccccc2)c2c(cccc2)c2c1cccc2
Title of publication	Synthesis of Functionalized Phenanthrenes via Regioselective Oxidative Radical Cyclization.
Authors of publication	Pati, Kamalkishore; Michas, Christopher; Allenger, David; Piskun, Ilya; Coutros, Peter S.; Gomes, Gabriel Dos Passos; Alabugin, Igor V.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	23
Pages of publication	11706 - 11717
a	8.6796 ± 0.0008 Å
b	9.6049 ± 0.0009 Å
c	10.2306 ± 0.0009 Å
α	64.897 ± 0.001°
β	77.044 ± 0.001°
γ	70.121 ± 0.001°
Cell volume	723.1 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.02
Residual factor for significantly intense reflections	0.0192
Weighted residual factors for significantly intense reflections	0.0499
Weighted residual factors for all reflections included in the refinement	0.0504
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
170819 (current)	2015-12-06	cif/ Updating files of 4031345 Original log message: Adding full bibliography for 4031345.cif.	4031345.cif
153447	2015-08-15	cif/ Adding structures of 4031345 via cif-deposit CGI script.	4031345.cif