Crystallography Open Database

Information card for entry 7113874

Preview

Coordinates	7113874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 I N O Se
Calculated formula	C11 H12 I N O Se
SMILES	[Se](/C=C(I)/CNC(=O)C)c1ccccc1
Title of publication	Highly regio- and stereoselective four-component iodoamination of Se-substituted allenes. an efficient synthesis of N-(3-organoseleno-2-iodo-2(Z)-propenyl) acetamides
Authors of publication	Ma, Shengming; Hao, Xueshi; Huang, Xian
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	9
Pages of publication	1082 - 1083
a	10.9005 ± 0.001 Å
b	13.2791 ± 0.0012 Å
c	9.8573 ± 0.0009 Å
α	90°
β	114.263 ± 0.002°
γ	90°
Cell volume	1300.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0617
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	0.827
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104095
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209770 (current)	2018-08-16	cif/7/ Updating bibliography in entries 7104095, 7113874. Marking entry 7113874 as a duplicate of entry 7104095.	7113874.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113874.cif
115322	2014-06-03	cif/ Adding structures of 7113874 via cif-deposit CGI script.	7113874.cif