Crystallography Open Database

Information card for entry 7241417

Preview

Coordinates	7241417.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	((E)-1-(2,6-dichlorophenyl)-3-((methylselanyl)methylene)indolin-2-one
Formula	C16 H11 Cl2 N O Se
Calculated formula	C16 H11 Cl2 N O Se
SMILES	[Se](/C=C/1c2c(N(c3c(Cl)cccc3Cl)C1=O)cccc2)C
Title of publication	Vilsmeier reagent, NaHSe and diclofenac acid chloride: one-pot synthesis of a novel selenoindolinone with potent anticancer activity
Authors of publication	Ruberte, Ana Carolina; Aydillo, Carlos; Sharma, Arun K.; Sanmartín, Carmen; Plano, Daniel
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	63
Pages of publication	38404 - 38408
a	8.3923 ± 0.0009 Å
b	12.7253 ± 0.0014 Å
c	14.656 ± 0.0015 Å
α	90°
β	90.072 ± 0.002°
γ	90°
Cell volume	1565.2 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0531
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
258491 (current)	2020-10-20	cif/ Adding structures of 7241417 via cif-deposit CGI script.	7241417.cif