Information card for entry 1547538

Structure parameters

• Formula: C9 H9 N O S
• Calculated formula: C9 H9 N O S
• SMILES: S(/C=C\1[C@@H]2C=CC[C@H]1OC2)C#N
• 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: 5.8614 ± 0.001 Å
• b: 27.535 ± 0.005 Å
• c: 5.9676 ± 0.001 Å
• α: 90°
• β: 119.351 ± 0.002°
• γ: 90°
• Cell volume: 839.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No