Information card for entry 1502479

Structure parameters

• Formula: C28 H22 O4
• Calculated formula: C28 H22 O4
• SMILES: [C@@H]1([C@H]2C(=O)OC(=C[C@H]2c2ccccc12)C)C(C(=O)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Highly stereoselective synthesis of 1,2,3-trisubstituted indanes via oxidative N-heterocyclic carbene-catalyzed cascades.
• Authors of publication: Biswas, Anup; De Sarkar, Suman; Fröhlich, Roland; Studer, Armido
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 4966 - 4969
• a: 9.6259 ± 0.0005 Å
• b: 12.6135 ± 0.0008 Å
• c: 17.7779 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2158.5 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• 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: 0.0919
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No