Crystallography Open Database

Information card for entry 2239059

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Structure parameters

Chemical name	<i>N</i>-(3-Chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-<i>N</i>-propionylpropionamide
Formula	C16 H14 Cl N O4
Calculated formula	C16 H14 Cl N O4
SMILES	CCC(=O)N(C1=C(Cl)C(=O)c2c(C1=O)cccc2)C(=O)CC
Title of publication	<i>N</i>-(3-Chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-<i>N</i>-propionylpropionamide
Authors of publication	Idris, Nabil; Butcher, Ray J.; Bakare, Oladapo
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	2
Pages of publication	o102
a	8.1362 ± 0.0009 Å
b	8.2254 ± 0.0009 Å
c	12.4471 ± 0.0011 Å
α	98.105 ± 0.008°
β	92.297 ± 0.008°
γ	116.821 ± 0.011°
Cell volume	730.88 ± 0.15 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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