Crystallography Open Database

Information card for entry 2108381

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Structure parameters

Common name	Tapentadol
Chemical name	(2R,3R)-3-(3-Hydroxyphenyl)-N,N,2-trimethylpentan-1-aminium
Formula	C14 H24 Cl N O
Calculated formula	C14 H24 Cl N O
SMILES	c1(cccc(c1)O)[C@H](CC)[C@@H](C)C[NH+](C)C.[Cl-]
Title of publication	Thermal, spectroscopic and structural analysis of a thermosalient phase transformation in tapentadol hydrochloride
Authors of publication	Gaztañaga, Pablo; Baggio, Ricardo; Halac, Emilia; Vega, Daniel R.
Journal of publication	Acta Crystallographica Section B
Year of publication	2019
Journal volume	75
Journal issue	2
a	7.135 ± 0.0002 Å
b	11.6402 ± 0.0004 Å
c	17.4546 ± 0.0005 Å
α	90°
β	94.7791 ± 0.0014°
γ	90°
Cell volume	1444.61 ± 0.08 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0798
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.136
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
214142 (current)	2019-03-16	cif/ hkl/ Adding structures of 2108380, 2108381, 2108382 via cif-deposit CGI script.	2108381.cif 2108381.hkl