Crystallography Open Database

Information card for entry 2016621

2016620 << 2016621 >> 2016622

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Coordinates	2016621.cif
Original IUCr paper	HTML

Structure parameters

Common name	Desvenlafaxine succinate monohydrate
Chemical name	[2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]dimethylammonium 3-carboxypropanoate monohydrate
Formula	C20 H33 N O7
Calculated formula	C20 H33 N O7
SMILES	c1(ccc(cc1)O)C(C1(CCCCC1)O)C[NH+](C)C.OC(=O)CCC(=O)[O-].O
Title of publication	Desvenlafaxine succinate monohydrate
Authors of publication	Venu, Nalivela; Sreekanth, Bukkapattanam R.; Ram, Thaimattam; Devarakonda, Surya
Journal of publication	Acta Crystallographica Section C
Year of publication	2008
Journal volume	64
Journal issue	5
Pages of publication	o290 - o292
a	6.542 ± 0.005 Å
b	9.324 ± 0.008 Å
c	17.631 ± 0.014 Å
α	77.594 ± 0.017°
β	84 ± 0.02°
γ	89.39 ± 0.02°
Cell volume	1044.5 ± 1.5 Å³
Cell temperature	298 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.253
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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