Information card for entry 2215014

Structure parameters

• Chemical name: (S)-4-(4-Mercaptophenyl)-2,2,4-trimethylchroman
• Formula: C18 H20 O S
• Calculated formula: C18 H20 O S
• SMILES: O1C(C[C@@](c2ccccc12)(C)c1ccc(cc1)S)(C)C
• Title of publication: (<i>S</i>)-4-(4-Mercaptophenyl)-2,2,4-trimethylchroman
• Authors of publication: Tia Jacobs; Martin W. Bredenkamp; Elise J. C. de Vries
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3736 - o3736
• a: 10.4001 ± 0.0017 Å
• b: 10.5186 ± 0.0017 Å
• c: 13.415 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1467.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0925
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.1952
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes