Information card for entry 7103289

Structure parameters

• Common name: (+)-5a-Methyl-2-(toluene-4-sulfonyl)-1,2,3,3a,4,5,5a,6- octahydro-7-oxa-2-aza-cyclopenta(c)phenanthrene
• Formula: C23 H25 N O3 S
• Calculated formula: C23 H25 N O3 S
• SMILES: S(=O)(=O)(N1C[C@H]2C(C1)=C1[C@@](CC2)(C)COc2ccccc12)c1ccc(cc1)C
• Title of publication: Rhodium-catalyzed enantio- and diastereoselective intramolecular [2 + 2 + 2] cycloaddition of unsymmetrical dienynes.
• Authors of publication: Sagae, Hiromi; Noguchi, Keiichi; Hirano, Masao; Tanaka, Ken
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 32
• Pages of publication: 3804 - 3806
• a: 6.41237 ± 0.00012 Å
• b: 7.6149 ± 0.00014 Å
• c: 20.4737 ± 0.0004 Å
• α: 90°
• β: 96.705 ± 0.001°
• γ: 90°
• Cell volume: 992.88 ± 0.03 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No