Information card for entry 1555995

Structure parameters

• Formula: C36 H27 N O2 S
• Calculated formula: C36 H27 N O2 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)n1cc(C2(C(=Cc3c2cccc3)c2ccccc2)c2ccccc2)c2c1cccc2
• Title of publication: Iron-Catalyzed 1,5-Enyne Cycloisomerization via 5-Endo-Dig Cyclization for the Synthesis of 3-(Inden-1-yl)indole Derivatives.
• Authors of publication: Jalal, Swapnadeep; Paul, Kartick; Jana, Umasish
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6512 - 6515
• a: 37.5582 ± 0.0009 Å
• b: 37.5582 ± 0.0009 Å
• c: 9.9323 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12133.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.2213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No