Information card for entry 2216061

Structure parameters

• Chemical name: (<i>S</i>)-O-[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=C(Oc1ccc([C@@]2(CC(Oc3c2cccc3)(C)C)C)cc1)N(C)C
• Title of publication: (<i>S</i>)-<i>O</i>-[4-(2,2,4-Trimethylchroman-4-yl)phenyl] <i>N</i>,<i>N</i>-dimethylthiocarbamate
• Authors of publication: Jacobs, Tia; Bredenkamp, Martin W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4444 - o4444
• a: 6.5858 ± 0.0005 Å
• b: 7.1397 ± 0.0005 Å
• c: 19.996 ± 0.001 Å
• α: 90°
• β: 94.78 ± 0.001°
• γ: 90°
• Cell volume: 936.95 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes