Information card for entry 4028961

Structure parameters

• Formula: C31 H24 O3
• Calculated formula: C31 H24 O3
• SMILES: O=C(c1ccccc1)[C@H]1[C@@H]([C@H](CC(=O)c2ccccc2)c2c1cccc2)C(=O)c1ccccc1.O=C(c1ccccc1)[C@@H]1[C@H]([C@@H](CC(=O)c2ccccc2)c2c1cccc2)C(=O)c1ccccc1
• Title of publication: Diastereoselective Synthesis of Indanes via a Domino Stetter−Michael Reaction
• Authors of publication: Sánchez-Larios, Eduardo; Gravel, Michel
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 19
• Pages of publication: 7536 - 7539
• a: 11.6926 ± 0.0004 Å
• b: 17.3098 ± 0.0006 Å
• c: 11.6041 ± 0.0004 Å
• α: 90°
• β: 99.333 ± 0.002°
• γ: 90°
• Cell volume: 2317.54 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0685
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No