Information card for entry 2005479

Structure parameters

• Common name: 3-hexanoyl-1-tosylindole
• Chemical name: 3-hexanoyl-1-(p-methylphenylsulphonyl)indole
• Formula: C21 H23 N O3 S
• Calculated formula: C21 H23 N O3 S
• SMILES: S(=O)(=O)(n1cc(c2ccccc12)C(=O)CCCCC)c1ccc(cc1)C
• Title of publication: 3-Hexanoyl-1-tosylindole. A Highly Stereospecific Preparation of 3-Alkyl-Substituted Indoles
• Authors of publication: Mohialdin-Khaffaf, S.; Persaud, K. C.; Pritchard, R. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2607 - 2609
• a: 8.984 ± 0.002 Å
• b: 16.588 ± 0.004 Å
• c: 13.732 ± 0.002 Å
• α: 90°
• β: 103.27 ± 0.02°
• γ: 90°
• Cell volume: 1991.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2052
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections: 0.3392
• Weighted residual factors for significantly intense reflections: 0.1973
• Goodness-of-fit parameter for all reflections: 1.078
• Goodness-of-fit parameter for significantly intense reflections: 1.222
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No