Information card for entry 7152971

Structure parameters

• Formula: C21 H22 N2 O4 S2
• Calculated formula: C21 H22 N2 O4 S2
• SMILES: S1(=O)(=O)N(C2CCCc3c4c([nH]c23)cccc4)C(=O)c2ccccc12.S(=O)(C)C
• Title of publication: Aerobic C-H amination of tetrahydrocarbazole derivatives via photochemically generated hydroperoxides.
• Authors of publication: Gulzar, Naeem; Klussmann, Martin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 27
• Pages of publication: 4516 - 4520
• a: 11.338 ± 0.002 Å
• b: 7.9222 ± 0.0017 Å
• c: 22.498 ± 0.005 Å
• α: 90°
• β: 94.389 ± 0.004°
• γ: 90°
• Cell volume: 2014.9 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0513
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No