Information card for entry 2233791

Structure parameters

• Chemical name: <i>rac</i>-3-[(Anilino)(naphthalen-2-yl)methyl]thian-4-one
• Formula: C22 H21 N O S
• Calculated formula: C22 H21 N O S
• SMILES: S1C[C@@H](C(=O)CC1)[C@H](Nc1ccccc1)c1cc2ccccc2cc1.S1C[C@H](C(=O)CC1)[C@@H](Nc1ccccc1)c1cc2ccccc2cc1
• Title of publication: <i>rac</i>-3-[(Anilino)(naphthalen-2-yl)methyl]thian-4-one
• Authors of publication: Harms, Klaus; Abaee, M. Saeed; Mojtahedi, Mohammad M.; Mesbah, A. Wahid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o749
• a: 10.8049 ± 0.001 Å
• b: 10.5497 ± 0.0015 Å
• c: 16.4936 ± 0.0016 Å
• α: 90°
• β: 97.141 ± 0.008°
• γ: 90°
• Cell volume: 1865.5 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 0.785
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes