Information card for entry 1547539

Structure parameters

• Formula: C15 H16 N2 O2 S2
• Calculated formula: C15 H16 N2 O2 S2
• SMILES: S(=O)(=O)(N1C/C(=C\SC#N)C(C1)C=C)c1ccc(cc1)C
• Title of publication: A Thiocyanopalladation/Carbocyclization Transformation Identified Through Enzymatic Screening: Stereocontrolled Tandem C-SCN and C-C Bond Formation
• Authors of publication: Malik, Guillaume; Swyka, Robert A.; Tiwari, Virendra K.; Fei, Xiang; Applegate, Gregory A.; Berkowitz, David B.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 16.354 ± 0.006 Å
• b: 5.37 ± 0.002 Å
• c: 17.896 ± 0.007 Å
• α: 90°
• β: 92.655 ± 0.008°
• γ: 90°
• Cell volume: 1570 ± 1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No