Information card for entry 7132405

Structure parameters

• Formula: C35 H30 N2 O2 S
• Calculated formula: C35 H30 N2 O2 S
• SMILES: S(C1=C([C@H](C(=O)N(C)C)Cc2n(c3c(c2[C@H]1c1ccccc1)cccc3)C=O)c1ccccc1)c1ccccc1.S(C1=C([C@@H](C(=O)N(C)C)Cc2n(c3c(c2[C@@H]1c1ccccc1)cccc3)C=O)c1ccccc1)c1ccccc1
• Title of publication: Cascade radical cyclization on 3-propargyl-2-alkenyl indole gives stereoselective access to cyclohepta[<i>b</i>]indole over carbazole.
• Authors of publication: Gharpure, Santosh J.; Kumari, Sanyog
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 5
• Pages of publication: 538 - 541
• a: 13.651 ± 0.003 Å
• b: 8.9231 ± 0.0012 Å
• c: 22.78 ± 0.003 Å
• α: 90°
• β: 95.384 ± 0.015°
• γ: 90°
• Cell volume: 2762.6 ± 0.8 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.1738
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for significantly intense reflections: 0.225
• Weighted residual factors for all reflections included in the refinement: 0.2881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No