Information card for entry 7159628

Structure parameters

• Formula: C23 H27 N O2 S
• Calculated formula: C23 H27 N O2 S
• SMILES: S(=O)(=O)(N1[C@H]2[C@]3(CCCC[C@@H]3C[C@H]2c2c1cccc2)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]2[C@@]3(CCCC[C@H]3C[C@@H]2c2c1cccc2)C)c1ccc(cc1)C
• Title of publication: Synthesis of the indeno[1,2-<i>b</i>]indole core of janthitrem B.
• Authors of publication: Fresia, Marvin; Dierks, Alexandra; Jones, Peter G.; Lindel, Thomas
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 45
• Pages of publication: 9065 - 9069
• a: 12.3458 ± 0.00014 Å
• b: 27.6089 ± 0.0003 Å
• c: 18.0509 ± 0.0002 Å
• α: 90°
• β: 105.937 ± 0.0012°
• γ: 90°
• Cell volume: 5916.23 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 ± 0.12 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No