Crystallography Open Database

Information card for entry 7245977

Preview

Coordinates	7245977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 Cl N3 O8.5 S
Calculated formula	C23 H25 Cl N3 O8.5 S
SMILES	S1[C@H]2N(C(=C(C1)C)C(=O)O)C(=O)[C@H]2NC(=O)[C@H]([NH3+])c1ccccc1.Clc1ccc(O)c(c1)C(=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	30.1649 ± 0.0013 Å
b	7.7132 ± 0.0003 Å
c	10.9391 ± 0.0004 Å
α	90°
β	95.377 ± 0.001°
γ	90°
Cell volume	2533.98 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7245977.cif
279758	2022-12-07	cif/ Adding structures of 7245976, 7245977, 7245978 via cif-deposit CGI script.	7245977.cif