Information card for entry 2237149

Structure parameters

• Chemical name: (±)-3-Benzyloxy-1-(4-methoxybenzyl)piperidine-2-thione
• Formula: C20 H23 N O2 S
• Calculated formula: C20 H23 N O2 S
• SMILES: C1(=S)C(CCCN1Cc1ccc(cc1)OC)OCc1ccccc1
• Title of publication: (±)-3-Benzyloxy-1-(4-methoxybenzyl)piperidine-2-thione
• Authors of publication: Pienaar, Daniel P.; Khorasani, Sanaz; de Koning, Charles B.; Michael, Joseph P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o21
• a: 18.371 ± 0.003 Å
• b: 10.4844 ± 0.0015 Å
• c: 18.467 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3556.9 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes