Information card for entry 7132404

Structure parameters

• Formula: C41 H35 N O4 S2
• Calculated formula: C41 H35 N O4 S2
• SMILES: S(c1ccc(cc1)C)C1=C([C@H](C(=O)OCC)Cc2n(S(=O)(=O)c3ccccc3)c3c(c2[C@H]1c1ccccc1)cccc3)c1ccccc1.S(c1ccc(cc1)C)C1=C([C@@H](C(=O)OCC)Cc2n(S(=O)(=O)c3ccccc3)c3c(c2[C@@H]1c1ccccc1)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: 19.4285 ± 0.0018 Å
• b: 11.6342 ± 0.0008 Å
• c: 16.4121 ± 0.0014 Å
• α: 90°
• β: 113.21 ± 0.01°
• γ: 90°
• Cell volume: 3409.5 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1321
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1893
• Weighted residual factors for all reflections included in the refinement: 0.2547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No