Crystallography Open Database

Information card for entry 7112966

Preview

Coordinates	7112966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 I O
Calculated formula	C13 H19 I O
Title of publication	Synthesis and structural analysis of a novel iodinated cyclopentadienone via ring-contraction iodination and its application in synthesis of alkyne-functionalized cyclopentadienones.
Authors of publication	Chen, Xue-Yi; Barnes, Charles; Bai, Xinyan; Sandreczki, T. C.; Peng, Zhonghua; Kadnikova, Ekaterina N.; Dias, J. R.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	43
Pages of publication	8171 - 8173
a	18.0985 ± 0.0017 Å
b	8.0587 ± 0.0007 Å
c	9.1236 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1330.7 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0156
Residual factor for significantly intense reflections	0.0151
Weighted residual factors for significantly intense reflections	0.0378
Weighted residual factors for all reflections included in the refinement	0.0381
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
180243 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29.	7112966.cif
112187	2014-04-30	cif/ Adding structures of 7112966, 7112967 via cif-deposit CGI script.	7112966.cif