Crystallography Open Database

Information card for entry 7226674

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Structure parameters

Formula	C13 H13 N O3
Calculated formula	C13 H13 N O3
SMILES	n1(=O)c2c(cc3c1cccc3)cccc2.O.O
Title of publication	Pyridine N-oxides as coformers in the development of drug cocrystals
Authors of publication	Saikia, Basanta; Khatioda, Rajiv; Bora, Pranita; Sarma, Bipul
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	43
Pages of publication	8454
a	11.6691 ± 0.0009 Å
b	6.8681 ± 0.0005 Å
c	14.3968 ± 0.0009 Å
α	90°
β	95.62 ± 0.005°
γ	90°
Cell volume	1148.28 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1009
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1665
Goodness-of-fit parameter for all reflections included in the refinement	0.79
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226674.cif
188084	2016-11-08	cif/ Updating files of 7226673, 7226674, 7226675, 7226676, 7226677, 7226678 Original log message: Adding full bibliography for 7226673--7226678.cif.	7226674.cif
186848	2016-09-30	cif/ Adding structures of 7226673, 7226674, 7226675, 7226676, 7226677, 7226678 via cif-deposit CGI script.	7226674.cif