Crystallography Open Database

Information card for entry 2022750

2022749 << 2022750 >> 2022751

Preview

Coordinates	2022750.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>S</i>)-<i>N</i>-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propylaminium chloride
Formula	C18 H20 Cl N O S
Calculated formula	C18 H20 Cl N O S
Title of publication	Structure of racemic duloxetine hydro-chloride.
Authors of publication	Bhadbhade, Mohan M.; Gao, Jiabin; Rich, Anne M.; Marjo, Christopher E.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2023
Journal volume	79
Journal issue	Pt 5
Pages of publication	488 - 493
a	14.587 ± 0.003 Å
b	17.25 ± 0.003 Å
c	6.804 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1712.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0255
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284376 (current)	2023-06-06	cif/ Updating files of 2022750 Original log message: Adding full bibliography for 2022750.cif.	2022750.cif
282795	2023-04-22	cif/ hkl/ Adding structures of 2022750 via cif-deposit CGI script.	2022750.cif