Crystallography Open Database

Information card for entry 4114365

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Structure parameters

Formula	C16 H17 I O4
Calculated formula	C16 H17 I O4
SMILES	I/C=C/C(C/C=C/c1ccccc1)(C(=O)OC)C(=O)OC
Title of publication	An X-(X = I, Br)-Triggered Ring-Opening Coupling Reaction of Cyclopropenes with Organic Halides
Authors of publication	Shengming Ma; Junliang Zhang; Yangjun Cai; Lianghua Lu
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	13954 - 13955
a	17.5719 ± 0.0016 Å
b	8.3749 ± 0.0007 Å
c	23.26 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3423 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114365.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4114365.cif
178914	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/43.	4114365.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114365.cif
67670	2012-10-02	cif/ Adding structures of 4114365 via cif-deposit CGI script.	4114365.cif