Crystallography Open Database

Information card for entry 1547801

Preview

Coordinates	1547801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 I O2 Se
Calculated formula	C11 H11 I O2 Se
SMILES	Ic1c2[se]ccc2cc(OC)c1OCC
Title of publication	Transition-Metal-Free Iodine Catalyzed Selenocayanation of Styrenyl Bromides and an Easy Access to Benzoselenophenes via Intermediacy of Styrenyl Selenocyanate.
Authors of publication	Maity, Pintu; Paroi, Bidisha; Ranu, Brindaban C.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	21
Pages of publication	5748 - 5751
a	12.931 ± 0.005 Å
b	10.477 ± 0.004 Å
c	18.151 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2459.1 ± 1.6 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
202868 (current)	2017-11-07	cif/ Updating files of 1547801 Original log message: Adding full bibliography for 1547801.cif.	1547801.cif
202362	2017-10-27	cif/ Adding structures of 1547801 via cif-deposit CGI script.	1547801.cif