Crystallography Open Database

Information card for entry 7157462

Preview

Coordinates	7157462.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-chloro-6-(p-tolyl)phenanthridine
Formula	C20 H14 Cl N
Calculated formula	C20 H14 Cl N
SMILES	c1c(ccc2c1c1c(cccc1)c(c1ccc(cc1)C)n2)Cl
Title of publication	Synthesis of phenanthridines by I<sub>2</sub>-mediated sp<sup>3</sup> C-H amination.
Authors of publication	Fang, Benyao; Hou, Jiao; Tian, Jinyue; Yu, Wenquan; Chang, Junbiao
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	17
Pages of publication	3312 - 3323
a	5.5878 ± 0.0007 Å
b	10.8004 ± 0.0011 Å
c	13.7039 ± 0.0012 Å
α	105.531 ± 0.008°
β	91.027 ± 0.009°
γ	101.719 ± 0.01°
Cell volume	777.93 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0764
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1624
Weighted residual factors for all reflections included in the refinement	0.1918
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
252898 (current)	2020-06-05	cif/ Updating files of 7157462 Original log message: Adding full bibliography for 7157462.cif.	7157462.cif
250583	2020-04-10	cif/ Adding structures of 7157462 via cif-deposit CGI script.	7157462.cif