Crystallography Open Database

Information card for entry 1514254

Preview

Coordinates	1514254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 Cl I2 O3
Calculated formula	C21 H17 Cl I2 O3
SMILES	IC1=C(Cl)C(OC21OC(=C(I)c1c2cccc1)c1ccc(OC)cc1)(C)C
Title of publication	Facile Synthesis of Halogenated Spiroketals via a Tandem Iodocyclization.
Authors of publication	Wang, Jia; Zhu, Hai-Tao; Li, Ying-Xiu; Wang, Li-Jing; Qiu, Yi-Feng; Qiu, Zi-Hang; Zhong, Mei-Jin; Liu, Xue-Yuan; Liang, Yong-Min
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	8
Pages of publication	2236 - 2239
a	9.6504 ± 0.0011 Å
b	10.0633 ± 0.0012 Å
c	12.6865 ± 0.0012 Å
α	73.782 ± 0.01°
β	80.037 ± 0.009°
γ	62.461 ± 0.012°
Cell volume	1047.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514254.cif
110606	2014-04-19	cif/ Updating files of 1514254 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8800/cifs/1514254.cif.	1514254.cif
108956	2014-04-05	cif/ Adding structures of 1514254 via cif-deposit CGI script.	1514254.cif