Information card for entry 2022750

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 ų
• 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 Fobs: Yes