Information card for entry 2234313

Structure parameters

• Chemical name: <i>S</i>-Phenyl 4-methoxybenzothioate
• Formula: C14 H12 O2 S
• Calculated formula: C14 H12 O2 S
• SMILES: S(C(=O)c1ccc(OC)cc1)c1ccccc1
• Title of publication: <i>S</i>-Phenyl 4-methoxybenzothioate
• Authors of publication: El-Azab, Adel S.; Abdel-Aziz, Alaa A.-M.; El-Subbagh, Hussein I.; Chantrapromma, Suchada; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1074 - o1075
• a: 5.4478 ± 0.0002 Å
• b: 8.2149 ± 0.0003 Å
• c: 27.3841 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1225.52 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes