Crystallography Open Database

Information card for entry 7153129

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Structure parameters

Formula	C12 H11 I O
Calculated formula	C12 H11 I O
SMILES	I/C=C1\CO[C@H]2[C@@H]1Cc1c2cccc1.I/C=C1\CO[C@@H]2[C@H]1Cc1c2cccc1
Title of publication	Visible light photoredox atom transfer Ueno-Stork reaction.
Authors of publication	Gu, Xiangyong; Lu, Ping; Fan, Weigang; Li, Pixu; Yao, Yingming
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	41
Pages of publication	7088 - 7091
a	6.6246 ± 0.0016 Å
b	8.867 ± 0.003 Å
c	9.748 ± 0.003 Å
α	107.355 ± 0.007°
β	91.179 ± 0.005°
γ	95.669 ± 0.007°
Cell volume	543.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153129.cif
180317	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/31.	7153129.cif
88972	2013-10-09	cif/ Adding structures of 7153129 via cif-deposit CGI script.	7153129.cif