Crystallography Open Database

Information card for entry 7226789

Preview

Coordinates	7226789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H37 N3 O5 S
Calculated formula	C25 H37 N3 O5 S
SMILES	[C@]1([C@]2(CC[C@@H]3[C@@]4([C@H](Cc5c(c[nH][nH+]5)C4)CC[C@H]3[C@@H]2CC1)C)C)(C)O.C1(=O)C=C(C)OS(=O)([O-])=N1
Title of publication	Sweet pharmaceutical salts of stanozolol with enhanced solubility and physical stability
Authors of publication	Kong, Minmin; Fu, Xue; Li, Jiaoyang; Li, Jianhui; Chen, Minhua; Deng, Zongwu; Zhang, Hailu
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	45
Pages of publication	8739
a	7.3761 ± 0.0005 Å
b	17.7987 ± 0.0015 Å
c	9.5359 ± 0.0009 Å
α	90°
β	98.633 ± 0.006°
γ	90°
Cell volume	1237.74 ± 0.18 Å³
Cell temperature	223 ± 0.1 K
Ambient diffraction temperature	223 ± 0.1 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	0.0644
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	0.825
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
190081 (current)	2017-01-09	cif/ Updating files of 7226788, 7226789 Original log message: Adding full bibliography for 7226788--7226789.cif.	7226789.cif
187306	2016-10-13	cif/ Adding structures of 7226788, 7226789 via cif-deposit CGI script.	7226789.cif