Information card for entry 1551817

Structure parameters

• Formula: C16 H16 O2 S
• Calculated formula: C16 H16 O2 S
• SMILES: S(CC(=O)c1ccccc1)Cc1ccc(OC)cc1
• Title of publication: Crystal Structure of 2-(4-Methoxybenzylthio)-1-phenylethanone
• Authors of publication: POOR HERAVI, Mohammad R.; LOGHMANI-KHOUZANI, Hossein; SADEGHI, Majid M. M.; ZENDEHDEL, Mahmoud; JACKSON, Richard F. W.; ADAMS, H.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2009
• Journal volume: 25
• Pages of publication: 43
• a: 7.5424 ± 0.0004 Å
• b: 11.9347 ± 0.0006 Å
• c: 15.2506 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1372.8 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0313
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No