Crystallography Open Database

Information card for entry 7158019

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Structure parameters

Formula	C15 H10 I N O3
Calculated formula	C15 H10 I N O3
SMILES	c1ccccc1C(=O)C(=O)Nc1ccc(cc1C=O)I
Title of publication	I<sub>2</sub>-DMSO mediated oxidative amidation of methyl ketones with anthranils for the synthesis of α-ketoamides.
Authors of publication	Zhuang, Shi-Yi; Tang, Yong-Xing; Chen, Xiang-Long; Wu, Yan-Dong; Wu, An-Xin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	19
Pages of publication	4258 - 4262
a	7.7449 ± 0.0012 Å
b	16.862 ± 0.003 Å
c	21.49 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2806.5 ± 0.8 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
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	0.0835
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
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.	7158019.cif
266160	2021-06-05	cif/ Updating files of 7158019 Original log message: Adding full bibliography for 7158019.cif.	7158019.cif
264182	2021-04-15	cif/ Adding structures of 7158019 via cif-deposit CGI script.	7158019.cif