Crystallography Open Database

Information card for entry 7220219

7220218 << 7220219 >> 7220220

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Structure parameters

Formula	C15 H10 Cl N O3
Calculated formula	C15 H10 Cl N O3
SMILES	ClC1=C(NCc2occc2)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	7.4914 ± 0.0002 Å
b	20.7986 ± 0.0005 Å
c	7.9056 ± 0.0002 Å
α	90°
β	93.019 ± 0.002°
γ	90°
Cell volume	1230.07 ± 0.05 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0307
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	1.0546
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7220219.cif
135767	2015-05-08	cif/ Adding structures of 7220215, 7220216, 7220217, 7220218, 7220219 via cif-deposit CGI script.	7220219.cif