Crystallography Open Database

Information card for entry 7247154

Preview

Coordinates	7247154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N O5
Calculated formula	C15 H13 N O5
SMILES	OC(=O)c1ccc2OCOc2c1.n1ccc(C(=O)C)cc1
Title of publication	Virtual assessment achieved two binary cocrystals based on a liquid and a solid pyridine derivative with modulated thermal stabilities
Authors of publication	Ejarque, Daniel; Calvet, Teresa; Font-Bardia, Mercè; Pons, Josefina
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	34
Pages of publication	4798 - 4811
a	7.4176 ± 0.0005 Å
b	7.5344 ± 0.0005 Å
c	13.4049 ± 0.0009 Å
α	94.585 ± 0.002°
β	101.837 ± 0.002°
γ	115.88 ± 0.002°
Cell volume	647.36 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
286124 (current)	2023-09-05	cif/ Updating files of 7247154, 7247155 Original log message: Adding full bibliography for 7247154--7247155.cif.	7247154.cif
285453	2023-08-05	cif/ Adding structures of 7247154, 7247155 via cif-deposit CGI script.	7247154.cif