Information card for entry 2208079

Structure parameters

• Common name: Thiadianin
• Chemical name: S-[4-(2,2,4-Trimethylchroman-4-yl)phenyl] N,N-dimethylthiocarbamate
• Formula: C21 H25 N O2 S
• Calculated formula: C21 H25 N O2 S
• SMILES: S(c1ccc(C2(c3c(OC(C2)(C)C)cccc3)C)cc1)C(=O)N(C)C
• Title of publication: <i>S</i>-[4-(2,2,4-Trimethylchroman-4-yl)phenyl] <i>N</i>,<i>N</i>-dimethylthiocarbamate
• Authors of publication: Gareth O. Lloyd; Jo Alen; Tia Jacobs; Martin W. Bredenkamp; Elise J. C. de Vries
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o691 - o693
• a: 6.8812 ± 0.0013 Å
• b: 11.542 ± 0.002 Å
• c: 12.747 ± 0.002 Å
• α: 107.797 ± 0.003°
• β: 98.907 ± 0.003°
• γ: 100.972 ± 0.003°
• Cell volume: 921.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes