Information card for entry 7104869

Structure parameters

• Formula: C24 H30 O2 S2
• Calculated formula: C24 H30 O2 S2
• SMILES: [C@H]1(C(C)(C)O[C@@H]2[C@@H](C1)OC([C@@H](C2)Sc1ccccc1)(C)C)Sc1ccccc1
• Title of publication: Thermodynamically controlled cyclisation reactions with double phenylsulfanyl migration
• Authors of publication: Carlisle, Julie; Fox, David J.; Warren, Stuart
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 21
• Pages of publication: 2696 - 2697
• a: 7.2728 ± 0.0004 Å
• b: 5.6573 ± 0.0003 Å
• c: 26.5782 ± 0.0016 Å
• α: 90°
• β: 96.13 ± 0.002°
• γ: 90°
• Cell volume: 1087.29 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No