Information card for entry 2018056

Structure parameters

• Common name: Thiadianin's amine
• Chemical name: <i>(S)</i>-4-(4-Aminophenyl)-2,2,4-trimethylthiachroman
• Formula: C18 H21 N S
• Calculated formula: C18 H21 N S
• SMILES: S1C(C[C@](c2ccccc12)(c1ccc(N)cc1)C)(C)C
• Title of publication: (<i>R</i>)-4-(4-Aminophenyl)-2,2,4-trimethylchroman and (<i>S</i>)-4-(4-aminophenyl)-2,2,4-trimethylthiachroman
• Authors of publication: Frampton, Christopher S.; MacNicol, David D.; Wilson, Derek R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o188 - o191
• a: 10.6043 ± 0.0006 Å
• b: 10.4104 ± 0.0005 Å
• c: 13.4126 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1480.68 ± 0.13 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes