Crystallography Open Database

Information card for entry 2020853

2020852 << 2020853 >> 2020854

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Structure parameters

Chemical name	(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>,6<i>R</i>)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(methylsulfanyl)tetrahydro-2<i>H</i>-pyran-3,4,5-triol
Formula	C21 H25 Cl O5 S
Calculated formula	C21 H25 Cl O5 S
SMILES	O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1c1cc(c(cc1)Cl)Cc1ccc(cc1)OCC)O)O)O)SC
Title of publication	Hydrogen-bonded structures and interaction energies in two forms of the SGLT-2 inhibitor sotagliflozin
Authors of publication	Gelbrich, Thomas; Adamer, Verena; Stefinovic, Marijan; Thaler, Andrea; Griesser, Ulrich J.
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	9
a	5.3945 ± 0.0004 Å
b	9.1577 ± 0.0005 Å
c	43.475 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2147.7 ± 0.3 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 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	0.0616
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
199770 (current)	2017-08-15	cif/ hkl/ Adding structures of 2020853, 2020854 via cif-deposit CGI script.	2020853.cif 2020853.hkl