Crystallography Open Database

Information card for entry 7112967

Preview

Coordinates	7112967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 I O4
Calculated formula	C18 H25 I O4
SMILES	Ic1c(OC(=O)C)c(cc(c1OC(=O)C)C(C)(C)C)C(C)(C)C
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	25.726 ± 0.005 Å
b	9.711 ± 0.0017 Å
c	18.526 ± 0.003 Å
α	90°
β	125.523 ± 0.002°
γ	90°
Cell volume	3766.9 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0234
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	7112967.cif
112187	2014-04-30	cif/ Adding structures of 7112966, 7112967 via cif-deposit CGI script.	7112967.cif