Crystallography Open Database

Information card for entry 4038343

Preview

Coordinates	4038343.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bromomethyl chlorobenzo selenophen chlorophenyl methanone
Chemical name	(3-(bromomethyl)-6-chlorobenzo[b]selenophen-2-yl)(4-chlorophenyl)methanone
Formula	C16 H9 Br Cl2 O Se
Calculated formula	C16 H9 Br Cl2 O Se
Title of publication	Synthesis of Selenochromenes via Dehydration of Arylalkynols Promoted by Iron(III) Chloride and Diorganyl Diselenides.
Authors of publication	Casola, Kamila Kayser; Gomes, Matheus Rick; Back, Davi F.; Zeni, Gilson
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	16.0762 ± 0.0007 Å
b	4.1491 ± 0.0002 Å
c	23.3019 ± 0.0011 Å
α	90°
β	95.784 ± 0.002°
γ	90°
Cell volume	1546.36 ± 0.12 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
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	0.0752
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1659
Weighted residual factors for all reflections included in the refinement	0.1758
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
251988 (current)	2020-05-13	cif/ Adding structures of 4038343 via cif-deposit CGI script.	4038343.cif