Information card for entry 7132407

Structure parameters

• Formula: C41 H35 N O4 S2
• Calculated formula: C41 H35 N O4 S2
• SMILES: S(C1=C(c2ccccc2)[C@@H](Cc2n(S(=O)(=O)c3ccccc3)c3ccccc3c2[C@H]1c1ccc(C)cc1)C(=O)OCC)c1ccccc1.S(C1=C(c2ccccc2)[C@@H](C(=O)OCC)Cc2n(S(=O)(=O)c3ccccc3)c3c(c2[C@@H]1c1ccc(cc1)C)cccc3)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: 10.5565 ± 0.0003 Å
• b: 17.7776 ± 0.0007 Å
• c: 19.8243 ± 0.0008 Å
• α: 72.058 ± 0.003°
• β: 79.538 ± 0.003°
• γ: 73.177 ± 0.003°
• Cell volume: 3370.5 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No