Information card for entry 2312060

Structure parameters

• Chemical name: <i>S</i>-(Pyridin-2-yl) 4-methoxybenzothioate
• Formula: C13 H11 N O2 S
• Calculated formula: C13 H11 N O2 S
• SMILES: n1ccccc1SC(=O)c1ccc(cc1)OC
• Title of publication: Structures of <i>S</i>-(pyridin-2-yl) 4-nitro-benzo-thio-ate, <i>S</i>-(pyridin-2-yl) 4-methyl-benzo-thio-ate and <i>S</i>-(pyridin-2-yl) 4-meth-oxy-benzo-thio-ate: building blocks for low-symmetry multifunctional tetra-pyrroles.
• Authors of publication: Sample, Harry C.; Twamley, Brendan; Senge, Mathias O.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 3
• Pages of publication: 157 - 162
• a: 16.4043 ± 0.0006 Å
• b: 5.4939 ± 0.0002 Å
• c: 13.0741 ± 0.0004 Å
• α: 90°
• β: 103.175 ± 0.0014°
• γ: 90°
• Cell volume: 1147.27 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes