Information card for entry 1517083

Structure parameters

• Chemical name: (4aS,8S,8aS)-4,7,8a-trimethyl-8-[(p-methylphenylsulfonyl)methyl]- 1,2,4a,5,8,8a-hexahydronaphthalene
• Formula: C21 H28 O2 S
• Calculated formula: C21 H28 O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C[C@H]1C(=CC[C@@H]2[C@]1(C)CCC=C2C)C.S(=O)(=O)(c1ccc(cc1)C)C[C@@H]1C(=CC[C@H]2[C@@]1(C)CCC=C2C)C
• Title of publication: Mercuric triflate-catalyzed tandem cyclization leading to polycarbocycles.
• Authors of publication: Imagawa, Hiroshi; Iyenaga, Tomoaki; Nishizawa, Mugio
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 451 - 453
• a: 7.841 ± 0.0002 Å
• b: 13.755 ± 0.0005 Å
• c: 17.44 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1880.96 ± 0.13 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c 21 b
• Hall space group symbol: P -2bc -2c
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No