Information card for entry 1555488

Structure parameters

• Formula: C17 H17 N O S
• Calculated formula: C17 H17 N O S
• SMILES: c1cc2c(s1)CCCC12c2ccccc2N(C1)C(=O)C
• Title of publication: Synthesis of 3,3-Spiroindolines via FeCl3-Mediated Cyclization of Aryl- or Alkene-Containing 3-Substituted N-Ac Indoles.
• Authors of publication: Nandi, Raj Kumar; Guillot, Régis; Kouklovsky, Cyrille; Vincent, Guillaume
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1716 - 1719
• a: 8.6142 ± 0.0004 Å
• b: 9.0565 ± 0.0004 Å
• c: 18.42 ± 0.0008 Å
• α: 90°
• β: 103.352 ± 0.002°
• γ: 90°
• Cell volume: 1398.18 ± 0.11 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0849
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No