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Information card for entry 2010314
Preview
Coordinates | 2010314.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 2-ethylthio-5-methyl-cyclododeca-6,7,8,9,10,11,12,13,14,15-decahydro [b]indole, |
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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 Å3 |
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 |
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