Information card for entry 1504021

Structure parameters

• Chemical name: Methyl (RaSa,10SR,13SR)-13-Hydroxy-13-isopropyl-10,11,12,13,14,15- hexahydro-9H-dibenzo[a,c][11]annulene-10-carboxylate
• Formula: C24 H30 O3
• Calculated formula: C24 H30 O3
• SMILES: [C@@]1(CC[C@@H](Cc2ccccc2c2ccccc2CC1)C(=O)OC)(C(C)C)O.[C@]1(CC[C@H](Cc2ccccc2c2ccccc2CC1)C(=O)OC)(C(C)C)O
• Title of publication: Medium-sized carbocycles by samarium diiodide-induced carbonyl-alkene cyclizations.
• Authors of publication: Saadi, Jakub; Lentz, Dieter; Reissig, Hans-Ulrich
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3334 - 3337
• a: 8.4941 ± 0.0015 Å
• b: 15.472 ± 0.003 Å
• c: 15.68 ± 0.003 Å
• α: 90°
• β: 104.415 ± 0.004°
• γ: 90°
• Cell volume: 1995.8 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No