Crystallography Open Database

Information card for entry 2022617

2022616 << 2022617 >> 2022618

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Structure parameters

Common name	Turinabol_2,2,2_trifluoroethanol_solvate
Chemical name	4-Chloro-17β-hydroxy-17α-methylandrosta-1,4-dien-3-one 2,2,2_trifluoroethanol hemisolvate
Formula	C42 H57 Cl2 F3 O5
Calculated formula	C42 H57 Cl2 F3 O5
SMILES	ClC1=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]4(O)C)[C@]2(C=CC1=O)C.ClC1=C2[C@@]([C@@H]3[C@H]([C@H]4[C@@]([C@](O)(C)CC4)(CC3)C)CC2)(C=CC1=O)C.OCC(F)(F)F
Title of publication	Solid forms and β-cyclodextrin complexation of turinabol
Authors of publication	Turza, Alexandru; Ulici, Adelina; Muresan-Pop, Marieta; Borodi, Gheorghe
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	5
Pages of publication	305 - 313
a	10.3088 ± 0.0003 Å
b	12.9337 ± 0.0003 Å
c	29.6661 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3955.41 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
275878 (current)	2022-06-07	cif/ hkl/ Adding structures of 2022614, 2022615, 2022616, 2022617 via cif-deposit CGI script.	2022617.cif 2022617.hkl