Information card for entry 7120680

Structure parameters

• Formula: C17 H13 N O S2
• Calculated formula: C17 H13 N O S2
• SMILES: S=c1sc(cc(n1)c1ccccc1)c1ccc(OC)cc1
• Title of publication: A Stereoselective Thiocyanate Conjugate Addition to Electron Deficient Alkynes and Concomitant Cyclization to N, S-Heterocycles
• Authors of publication: Dwivedi, Vikas; Manda, Rajesh; Kumar, Ravi; Kant, Ruchir; Maddi, Sridhar Reddy
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 14.435 ± 0.004 Å
• b: 7.4188 ± 0.0017 Å
• c: 14.492 ± 0.004 Å
• α: 90°
• β: 106.001 ± 0.005°
• γ: 90°
• Cell volume: 1491.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No