Crystallography Open Database

Information card for entry 1555619

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Structure parameters

Formula	C7 H5 I O3
Calculated formula	C7 H5 I O3
SMILES	C1(=C(C(=O)C=CC1=O)OC)I
Title of publication	Rh-Catalyzed Reactions of 1,4-Benzoquinones with Electrophiles: C-H Iodination, Bromination, and Phenylselenation.
Authors of publication	Jardim, Guilherme A. M.; Bower, John F.; da Silva Júnior, Eufrânio N
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	18
Pages of publication	4454 - 4457
a	8.0841 ± 0.0002 Å
b	14.9751 ± 0.0003 Å
c	6.2629 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	758.19 ± 0.03 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.02 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0189
Residual factor for significantly intense reflections	0.015
Weighted residual factors for significantly intense reflections	0.0305
Weighted residual factors for all reflections included in the refinement	0.0316
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555619.cif
238951	2019-11-24	cif/ Adding structures of 1555619 via cif-deposit CGI script.	1555619.cif