Crystallography Open Database

Information card for entry 4027097

Preview

Coordinates	4027097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 Br N O2 Se
Calculated formula	C24 H20 Br N O2 Se
SMILES	BrC/C(=C(\C1(O)C(=O)N(C)c2c1cccc2)c1ccccc1)[Se]c1ccccc1
Title of publication	Ring Enlargement versus Selenoetherification on the Reaction of Allenyl Oxindoles with Selenenylating Reagents
Authors of publication	Benito Alcaide; Pedro Almendros; Amparo Luna; Gonzalo Gómez-Campillos; M. Rosario Torres
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3549 - 3556
a	9.2292 ± 0.0013 Å
b	13.5016 ± 0.0019 Å
c	18.493 ± 0.003 Å
α	72.535 ± 0.002°
β	81.06 ± 0.003°
γ	76.979 ± 0.003°
Cell volume	2132.1 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2553
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.1752
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
178449 (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 4/02/70.	4027097.cif
81165	2013-04-14	cif/ Adding structures of 4027097 via cif-deposit CGI script.	4027097.cif