Crystallography Open Database

Information card for entry 2020854

2020853 << 2020854 >> 2020855

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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 monohydrate
Formula	C21 H27 Cl O6 S
Calculated formula	C21 H27 Cl O6 S
SMILES	O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1c1cc(c(cc1)Cl)Cc1ccc(cc1)OCC)O)O)O)SC.O
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	4.4659 ± 0.0003 Å
b	9.8994 ± 0.0008 Å
c	48.073 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2125.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0832
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1434
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.35
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
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2020854.cif 2020854.hkl
199770	2017-08-15	cif/ hkl/ Adding structures of 2020853, 2020854 via cif-deposit CGI script.	2020854.cif 2020854.hkl