Crystallography Open Database

Information card for entry 1553555

Preview

Coordinates	1553555.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-iodo-5-isopropoxy-2,4-diphenylselenophene
Chemical name	3-iodo-5-isopropoxy-2,4-diphenylselenophene
Formula	C20 H19 I O Se
Calculated formula	C20 H19 I O Se
SMILES	Ic1c([se]c(c1)C(OC(C)C)c1ccccc1)c1ccccc1
Title of publication	Iodine-mediated regioselective 5-endo-dig electrophilic cyclization reaction of selenoenynes: synthesis of selenophene derivatives
Authors of publication	Pistoia, Renan P.; Roehrs, Juliano A.; Back, Davi F.; Zeni, Gilson
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	2
Pages of publication	277
a	19.0809 ± 0.0007 Å
b	5.7136 ± 0.0002 Å
c	17.2112 ± 0.0006 Å
α	90°
β	100.175 ± 0.001°
γ	90°
Cell volume	1846.87 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0243
Residual factor for significantly intense reflections	0.0207
Weighted residual factors for significantly intense reflections	0.0482
Weighted residual factors for all reflections included in the refinement	0.0495
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
235127 (current)	2019-11-23	cif/ Adding structures of 1553554, 1553555 via cif-deposit CGI script.	1553555.cif