Crystallography Open Database

Information card for entry 7245978

Preview

Coordinates	7245978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H31 N3 O14 S2
Calculated formula	C23 H31 N3 O14 S2
SMILES	S1[C@H]2N(C(=C(C1)C)C(=O)O)C(=O)[C@H]2NC(=O)[C@H]([NH3+])c1ccccc1.S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O.O.O.O.O
Title of publication	Novel pharmaceutical salts of cephalexin with organic counterions: structural analysis and properties
Authors of publication	Hua, Xiu-Ni; Pan, Xia; Zhu, Yang; Cai, Zhuoer; Song, Qi; Li, Yaozhenhui; Feng, Wenbin; Chen, Xin; Zhang, Hui; Sun, Baiwang
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	54
Pages of publication	34843 - 34850
a	14.7579 ± 0.0009 Å
b	7.0785 ± 0.0003 Å
c	27.0868 ± 0.0016 Å
α	90°
β	97.464 ± 0.002°
γ	90°
Cell volume	2805.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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
279758 (current)	2022-12-07	cif/ Adding structures of 7245976, 7245977, 7245978 via cif-deposit CGI script.	7245978.cif