Information card for entry 7152972

Structure parameters

• Formula: C21 H22 Cl N3 O S
• Calculated formula: C21 H22 Cl N3 O S
• SMILES: c1(cc2c3CCCC(c3[nH]c2cc1)Nc1ccc(cc1)C#N)Cl.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: 10.3396 ± 0.0003 Å
• b: 11.1324 ± 0.0003 Å
• c: 18.123 ± 0.0005 Å
• α: 83.171 ± 0.002°
• β: 75.762 ± 0.002°
• γ: 89.106 ± 0.002°
• Cell volume: 2007.42 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No