Information card for entry 2206614

Structure parameters

• Common name: O-[p-(2,2,4-Trimethylchroman-4-yl)phenyl]dimethylthiocarbamate
• Chemical name: 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: O1C(CC(c2ccccc12)(c1ccc(cc1)OC(=S)N(C)C)C)(C)C
• Title of publication: <i>O</i>-[4-(2,2,4-Trimethylchroman-4-yl)phenyl] <i>N</i>,<i>N</i>-dimethylthiocarbamate
• Authors of publication: Elise J. C. de Vries; Martin W. Bredenkamp; Tia Jacobs; Gareth O. Lloyd
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2871 - o2872
• a: 41.017 ± 0.008 Å
• b: 6.6341 ± 0.0013 Å
• c: 14.048 ± 0.003 Å
• α: 90°
• β: 99.733 ± 0.003°
• γ: 90°
• Cell volume: 3767.6 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes