Crystallography Open Database

Information card for entry 4026852

Preview

Coordinates	4026852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 O2 Se
Calculated formula	C18 H18 O2 Se
SMILES	[Se]([C@H](C)C(=O)c1ccccc1)[C@H](C)C(=O)c1ccccc1.[Se]([C@@H](C)C(=O)c1ccccc1)[C@@H](C)C(=O)c1ccccc1
Title of publication	Reaction of Selenium Dioxide with Aromatic Ketones in the Presence of Boron Triflouride Etherate: A Protocol for the Synthesis of Triarylethanones
Authors of publication	Badaker M. Laloo; Hormi Mecadon; Md. Rumum Rohman; Iadeishisha Kharbangar; Icydora Kharkongor; Mantu Rajbangshi; Rishanlang Nongkhlaw; Bekington Myrboh
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	707 - 712
a	9.713 ± 0.0012 Å
b	14.82 ± 0.0014 Å
c	11.4273 ± 0.0014 Å
α	90°
β	108.803 ± 0.014°
γ	90°
Cell volume	1557.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0283
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for significantly intense reflections	0.0511
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026852.cif
80906	2013-04-11	cif/ Adding structures of 4026852 via cif-deposit CGI script.	4026852.cif