Crystallography Open Database

Information card for entry 7060968

Preview

Coordinates	7060968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 N5 O9
Calculated formula	C21 H27 N5 O9
SMILES	O.n1c(N2CC[NH2+]CC2)ncc2c1N(C=C(C2=O)C(=O)O)CC.[O-]C(=O)c1c(O)c(O)ccc1.O
Title of publication	Inspiration for revival of old drugs: improving solubility and avoiding hygroscopicity of pipemidic acid by forming two pharmaceutical salts based on charge-assisted hydrogen bond recognitions
Authors of publication	Zhang, Yunan; Duan, Yu; Su, Jin; Liu, Lixin; Feng, Yanru; Wu, Lili; Zhang, Lei; Zhang, Yunjie; Zou, Dongyu; Liu, Yingli
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	42
Pages of publication	19704 - 19713
a	9.3506 ± 0.0008 Å
b	18.9562 ± 0.0017 Å
c	12.9324 ± 0.0011 Å
α	90°
β	99.673 ± 0.009°
γ	90°
Cell volume	2259.7 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1444
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
270482 (current)	2021-11-06	cif/ Updating files of 7060968, 7060969 Original log message: Adding full bibliography for 7060968--7060969.cif.	7060968.cif
269305	2021-09-25	cif/ Adding structures of 7060968, 7060969 via cif-deposit CGI script.	7060968.cif