Crystallography Open Database

Information card for entry 7220216

7220215 << 7220216 >> 7220217

Preview

Coordinates	7220216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 Cl N O2
Calculated formula	C17 H12 Cl N O2
SMILES	ClC1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O
Title of publication	Identification of unusual C‒Cl•••π contacts in 2-(alkylamino)-3-chloro-1,4-naphthoquinones: Effect of N-substituents on crystal packings, fluorescence, redox and anti-microbial properties
Authors of publication	Singh, Vinay Kumar; Verma, Sanjay Kumar; Kadu, Rahul Vilasrao; Mobin, Shaikh M.
Journal of publication	RSC Adv.
Year of publication	2015
a	10.2681 ± 0.0004 Å
b	7.7447 ± 0.0003 Å
c	17.5818 ± 0.0009 Å
α	90°
β	93.836 ± 0.004°
γ	90°
Cell volume	1395.03 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220216.cif
135767	2015-05-08	cif/ Adding structures of 7220215, 7220216, 7220217, 7220218, 7220219 via cif-deposit CGI script.	7220216.cif