Crystallography Open Database

Information card for entry 2241659

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Structure parameters

Common name	canagliflozin
Chemical name	(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>,6<i>R</i>)-2-(3-{[5-(4-Fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-6-(hydroxymethyl)-3,4,5,6-tetrahydro-2<i>H</i>-pyran-3,4,5-triol hemihydrate
Formula	C24 H26 F O5.5 S
Calculated formula	C24 H26 F O5.5 S
SMILES	c1(ccc(cc1)F)c1ccc(Cc2cc(ccc2C)[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)s1.O
Title of publication	Crystal structure of canagliflozin hemihydrate
Authors of publication	Liu, Kai-Hang; Gu, Jian-Ming; Hu, Xiu-Rong; Tang, Gu-Ping
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	5
Pages of publication	734 - 736
a	8.4259 ± 0.0004 Å
b	11.4264 ± 0.0007 Å
c	45.706 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4400.5 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1699
Residual factor for significantly intense reflections	0.08
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
188723 (current)	2016-11-28	cif/2 Fixing some Z values and formulae	2241659.cif 2241659.hkl
182299	2016-04-28	cif/ hkl/ Adding structures of 2241659 via cif-deposit CGI script.	2241659.cif 2241659.hkl