Crystallography Open Database

Information card for entry 7220215

7220214 << 7220215 >> 7220216

Preview

Coordinates	7220215.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 Cl N2 O2
Calculated formula	C16 H11 Cl N2 O2
SMILES	ClC1=C(NCc2ncccc2)C(=O)c2c(C1=O)cccc2
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	5.0576 ± 0.0004 Å
b	11.4615 ± 0.0007 Å
c	23.3465 ± 0.0011 Å
α	90°
β	91.898 ± 0.006°
γ	90°
Cell volume	1352.6 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.174
Weighted residual factors for all reflections included in the refinement	0.1858
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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.	7220215.cif
135767	2015-05-08	cif/ Adding structures of 7220215, 7220216, 7220217, 7220218, 7220219 via cif-deposit CGI script.	7220215.cif