Crystallography Open Database

Information card for entry 7155280

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Structure parameters

Formula	C13 H9 N O5
Calculated formula	C13 H9 N O5
SMILES	O(c1ccccc1)C(=O)c1cc(N(=O)=O)ccc1O
Title of publication	Carboxyl radical-assisted 1,5-aryl migration through Smiles rearrangement.
Authors of publication	Hossian, Asik; Jana, Ranjan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	41
Pages of publication	9768 - 9779
a	10.743 ± 0.0009 Å
b	16.6008 ± 0.0014 Å
c	6.9203 ± 0.0007 Å
α	90°
β	100.069 ± 0.005°
γ	90°
Cell volume	1215.17 ± 0.19 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0772
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	7155280.cif
188285	2016-11-08	cif/ Updating files of 7155280 Original log message: Adding full bibliography for 7155280.cif.	7155280.cif
186574	2016-09-15	cif/ Adding structures of 7155280 via cif-deposit CGI script.	7155280.cif