Crystallography Open Database

Information card for entry 7060969

Preview

Coordinates	7060969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H33 N5 O11
Calculated formula	C28 H33 N5 O11
SMILES	O=C(O)C1=CN(c2nc(N3CC[NH2+]CC3)ncc2C1=O)CC.Oc1cccc(C(=O)[O-])c1.OC(=O)c1cc(O)ccc1.O.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	8.0857 ± 0.0007 Å
b	12.8969 ± 0.0012 Å
c	15.2536 ± 0.0013 Å
α	106.133 ± 0.008°
β	103.719 ± 0.007°
γ	96.363 ± 0.007°
Cell volume	1457.6 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.15 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	0.109
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	7060969.cif
269305	2021-09-25	cif/ Adding structures of 7060968, 7060969 via cif-deposit CGI script.	7060969.cif