Information card for entry 2010314

Structure parameters

• Chemical name: 2-ethylthio-5-methyl-cyclododeca-6,7,8,9,10,11,12,13,14,15-decahydro [b]indole,
• Formula: C21 H31 N S
• Calculated formula: C21 H31 N S
• SMILES: CCSc1ccc2c(c1)c1CCCCCCCCCCc1n2C
• Title of publication: 2-Ethylthio-5-methyl-6,7,8,9,10,11,12,13,14,15-decahydrocyclododeca[<i>b</i>]indole: an unexpected product from the demethylation of an indole using Fujita's reagent
• Authors of publication: Ianelli, Sandra; Nardelli, Mario; Belletti, Daniele; Caubère, Caterine; Caubère, Paul; Jamart-Grégoire, Brigitte
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 1916 - 1919
• a: 13.183 ± 0.005 Å
• b: 7.831 ± 0.002 Å
• c: 9.213 ± 0.004 Å
• α: 90°
• β: 95.11 ± 0.02°
• γ: 90°
• Cell volume: 947.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.0716
• Goodness-of-fit parameter for all reflections: 0.949
• Goodness-of-fit parameter for significantly intense reflections: 1.013
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: X-rayCuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No