Crystallography Open Database

Information card for entry 7247600

Preview

Coordinates	7247600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N3 O6
Calculated formula	C18 H19 N3 O6
SMILES	O=C1N(N(C(=C1)C)C)c1ccccc1.OC(=O)c1nc(ccc1)C(=O)O.O
Title of publication	In the pursuit of a ‘disappearing’ anhydrous phase of the antipyrine–dipicolinic acid (ANT–DPA) co-crystal: explained through relative stability and charge density analyses
Authors of publication	Akram, Sehrish; Mehmood, Arshad; Noureen, Sajida; Ahmed, Maqsood
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	46
Pages of publication	6478 - 6488
a	18.4087 ± 0.0001 Å
b	8.0394 ± 0.0007 Å
c	23.69 ± 0.002 Å
α	90°
β	91.284 ± 0.004°
γ	90°
Cell volume	3505.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	0.646
Diffraction radiation probe	x-ray
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
288786 (current)	2024-01-06	cif/ Updating files of 7247599, 7247600 Original log message: Adding full bibliography for 7247599--7247600.cif.	7247600.cif
287181	2023-11-01	cif/ Adding structures of 7247599, 7247600 via cif-deposit CGI script.	7247600.cif