Information card for entry 1513933

Structure parameters

• Formula: C20 H17 N O2 S
• Calculated formula: C20 H17 N O2 S
• SMILES: S(=O)(=O)(n1c2ccccc2c2c1cccc2C)c1ccc(cc1)C
• Title of publication: Efficient Carbazole Synthesis via Pd/Cu-Cocatalyzed Cross-Coupling/Isomerization of 2-Allyl-3-iodoindoles and Terminal Alkynes.
• Authors of publication: Zhu, Can; Ma, Shengming
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1542 - 1545
• a: 12.928 ± 0.002 Å
• b: 11.9718 ± 0.0019 Å
• c: 11.6528 ± 0.0018 Å
• α: 90°
• β: 114.04 ± 0.002°
• γ: 90°
• Cell volume: 1647.1 ± 0.4 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: 0.0564
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No