Information card for entry 7152973

Structure parameters

• Formula: C22 H27 N3 O S
• Calculated formula: C22 H27 N3 O S
• SMILES: c1(c(c2ccccc2[nH]1)CC)C(CC)Nc1ccc(cc1)C#N.CS(C)=O
• 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: 17.059 ± 0.002 Å
• b: 7.2199 ± 0.0009 Å
• c: 17.196 ± 0.002 Å
• α: 90°
• β: 99.489 ± 0.002°
• γ: 90°
• Cell volume: 2089 ± 0.4 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: 0.0851
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No