Crystallography Open Database

Information card for entry 7219765

7219764 << 7219765 >> 7219766

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Coordinates	7219765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 Cl4 N O
Calculated formula	C21 H17 Cl4 N O
SMILES	Clc1c(/C=C/2CN(C/C(=C\c3c(Cl)cc(Cl)cc3)C2=O)CC)ccc(Cl)c1
Title of publication	Rational design, synthesis, and 2D-QSAR study of anti-oncological alkaloids against hepatoma and cervical carcinoma
Authors of publication	Girgis, AS; Panda, Siva S.; Aziz, Marian N.; Steel, Peter; Hall, Charles Dennis; Katritzky, Alan R.
Journal of publication	RSC Adv.
Year of publication	2015
a	21.5694 ± 0.0004 Å
b	7.0397 ± 0.0001 Å
c	25.8262 ± 0.0003 Å
α	90°
β	90.325 ± 0.001°
γ	90°
Cell volume	3921.44 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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